ISDA: 37CN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DMT

IUPAC Name: ethynyl-N-cyclopentylpropiolamide-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]1cn([C@@H]2CCCO2)c2ccccc21)NC1CCCC1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C70 H99 Co N14 O15 P

Molecular weight: 1466.527

Hydrogen Bond Acceptor: 20

Hydrogen Bond Donor: 11

Rotatable Bonds: 41

Heavy Atoms: 101

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(OC-6-64-A)-[2-(cyclopentylcarbamoyl)ethyn-1-ido-kappaC~1~][(1R,2R,3R,4R,8S,13S,14S,18S,19S,20S)-3,14,19-tris(2-amino-2-oxoethyl)-8,13,18-tris(3-amino-3-oxopropyl)-4-(3-{[(2R)-2-{[(R)-{[(2R,3S,4R,5S)-5-[(1R)-5,6-dimethyl-1H-1,3-benzimidazol-1-yl-kappaN~3~]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(hydroxy)phosphoryl]oxy}propyl]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-ido-kappa~4~N~20~,N~21~,N~22~,N~23~]cobaltate(2-) (non-preferred name)

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)CCC1C=2[N-]3C(C)(C4N5=C6C(C)=C7C(CCC(N)=O)C(C)(C)C=8C=C9C(CCC(=O)N)C(C)(CC(=O)N)C(=N9[Co]35([C-]#CC(=O)NC3CCCC3)(N=87)n3cn(c5cc(C)c(C)cc53)C3OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC6(C)C4CC(N)=O)C3O)C=2C)C1(C)CC(N)=O
InChI	InChI	1.06	InChI=1S/C62H90N13O14P.C8H10NO.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;1-2-8(10)9-7-5-3-4-6-7;/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);7H,3-6H2,(H,9,10);/q;-1;/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey	InChI	1.06	XQSBKXYOTOQUOS-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)n7cnc8cc(C)c(C)cc78.O=C(NC9CCCC9)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)n7cnc8cc(C)c(C)cc78.O=C(NC9CCCC9)C#[C-]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)N3C=[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)NC[C@H](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)NC1CCCC1
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c(cc1C)N3C=[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)NC1CCCC1

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