ISDA: 37CR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DMY

IUPAC Name: ethynyl-N-CH2-cyclohexylpropiolamide-cobalamin

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(C#[C-]->[Co@OH4]123(<-[N]4=C5/C=C6/CCC([C@H]7CCC(=[N]->17)/C=C1/CCC(=[N]->21)/C=C\4CC5)[N-]->36)<-[n-]1c[n+]([C@@H]2CCCO2)c2ccccc21)NCC1CCCCC1

InChI: InChI=1S/C19H21N4.C11H12N2O.C10H14NO.Co/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14;1-2-5-10-9(4-1)12-8-13(10)11-6-3-7-14-11;1-2-10(12)11-8-9-6-4-3-5-7-9;/h9-11,18-19H,1-8H2;1-2,4-5,8,11H,3,6-7H2;9H,3-8H2,(H,11,12);/q-1;;-1;/b12-9-,15-11-,16-10-;;;/t18-,19-;11-;;/m10../s1

InChI Key: YTUZJNLBBJZQMQ-BGPSLXQYSA-N

Physiochemical Descriptor:

Formula: C72 H103 Co N14 O15 P

Molecular weight: 1494.580

Hydrogen Bond Acceptor: 18

Hydrogen Bond Donor: 11

Rotatable Bonds: 42

Heavy Atoms: 103

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	3.1.0.0	3-[(10~{S},12~{R},13~{S},17~{R},23~{R},24~{R},25~{R},30~{S},35~{S},36~{S},40~{S},41~{S},42~{R},44~{R},46~{R})-24,36,41-tris(2-azanyl-2-oxidanylidene-ethyl)-30,40-bis(3-azanyl-3-oxidanylidene-propyl)-1-[3-(cyclohexylmethylamino)-3-oxidanylidene-prop-1-ynyl]-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-15,46-bis(oxidanyl)-15,20-bis(oxidanylidene)-11,14,16-trioxa-2$l^{4},9,19,26,43,44,45-heptaza-15$l^{5}-phospha-1$l^{6}-cobaltadodecacyclo[27.14.1.1^{1,34}.1^{2,9}.1^{10,13}.0^{1,26}.0^{3,8}.0^{23,27}.0^{25,42}.0^{32,44}.0^{39,43}.0^{37,45}]heptatetraconta-2(47),3(8),4,6,27-pentaen-35-yl]propanamide
ACDLabs	14.52	(OC-6-35-A)-{2-[(cyclohexylmethyl)carbamoyl]ethyn-1-ido-kappaC~1~}[(1S)-3-{3-O-[(R)-hydroxy{[(2R)-1-{3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S,20R)-3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1~2,5~.1~7,10~.1~12,15~]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-id-4-yl-kappa~4~N~20~,N~21~,N~22~,N~23~]propanamido}propan-2-yl]oxy}phosphoryl]-alpha-D-ribofuranosyl}-5,6-dimethyl-1,3-benzimidazol-3-ium-1-ido-kappaN~1~]cobaltate(2-)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)CC1(C)C(CCC(=O)N)C2=CC3=N4C(=C(C)C5=N6C7C(CC(N)=O)C5(C)CCC(=O)NCC(C)OP(=O)(O)OC5C(CO)OC([N+]8=C[N-](c9cc(C)c(C)cc98)[Co]446([C-]#CC(=O)NCC6CCCCC6)[N-]6C(=C(C)C1=N24)C(CCC(=O)N)C(C)(CC(=O)N)C67C)C5O)C(CCC(=O)N)C3(C)C
InChI	InChI	1.06	InChI=1S/C62H90N13O14P.C10H14NO.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-2-10(12)11-8-9-6-4-3-5-7-9;/h20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);9H,3-8H2,(H,11,12);/q;-1;/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey	InChI	1.06	BHTUVHFUCFLTCE-WZHZPDAFSA-M
SMILES_CANONICAL	CACTVS	3.385	[Co].C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N=C1C(=C3N=C(C=C4N=C(C(=C5[N-][C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3CCC(N)=O)C)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)[n+]7c[n-]c8cc(C)c(C)cc78.O=C(NCC9CCCCC9)C#[C-]
SMILES	CACTVS	3.385	[Co].C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N=C1C(=C3N=C(C=C4N=C(C(=C5[N-][C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)C)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3CCC(N)=O)C)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)[n+]7c[n-]c8cc(C)c(C)cc78.O=C(NCC9CCCCC9)C#[C-]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)[N+]3=C[N-]2[Co]456([N-]7C8=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@H]([C@]7([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@]2(CCC(=O)NCC(OP(=O)(O[C@@H]2[C@H](O[C@H]3[C@@H]2O)CO)O)C)C)CC(=O)N)C)[C@H](C1(C)C)CCC(=O)N)[C@H]([C@]9(C)CC(=O)N)CCC(=O)N)C)[C-]#CC(=O)NCC1CCCCC1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)[N+]3=C[N-]2[Co]456([N-]7C8=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C(C7(C(C8CCC(=O)N)(C)CC(=O)N)C)C(C2(CCC(=O)NCC(OP(=O)(OC2C(OC3C2O)CO)O)C)C)CC(=O)N)C)C(C1(C)C)CCC(=O)N)C(C9(C)CC(=O)N)CCC(=O)N)C)[C-]#CC(=O)NCC1CCCCC1

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