Structural Complex
Chemical ID: A1DMU
IUPAC Name: ethynyl-N-cyclopropylpropiolamide-cobalamin
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(C#[C][Co@OH2]123([N]4/C5=C\C6=[N]->1/C(=C\C1=[N]->2/C(=C\C2=[N]->3[C@H](CC2)C4CC5)CC1)CC6)<-[n]1cn([C@@H]2CCCO2)c2ccccc21)NC1CC1
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C68 H93 Co N14 O15 P
Molecular weight: 1436.458
Hydrogen Bond Acceptor: 21
Hydrogen Bond Donor: 11
Rotatable Bonds: 41
Heavy Atoms: 99
Systematic name
Program Version Descriptor
ACDLabs 14.52 (OC-6-64-A)-[3-(cyclopropylamino)-3-oxoprop-1-yn-1-yl][(1R,2R,3R,4R,8S,13S,14S,18S,19S,20R)-3,14,19-tris(2-amino-2-oxoethyl)-8-[(1Z)-3-amino-3-oxoprop-1-en-1-yl]-13,18-bis(3-amino-3-oxopropyl)-4-(3-{[(2R)-2-{[(R)-{[(2R,3S,4R,5S)-5-[(1S)-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~]cobalt (non-preferred name)
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},46~{R})-24,36,41-tris(2-azanyl-2-oxidanylidene-ethyl)-30-[(~{Z})-3-azanyl-3-oxidanylidene-prop-1-enyl]-40-(3-azanyl-3-oxidanylidene-propyl)-1-[3-(cyclopropylamino)-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$l^{4},9,19,26$l^{4},43,44$l^{4},45$l^{4}-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),4,6,26,28,32(44),33,37(45),38-decaen-35-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 NC(=O)/C=C\C1C=2N3=C(C=C4C(CCC(N)=O)C(C)(CC(N)=O)C5=N4[Co]334(C#CC(=O)NC6CC6)n6cn(c7cc(C)c(C)cc76)C6OC(CO)C(OP(=O)(O)OC(C)CNC(=O)CCC7(C)C(C=2C)=N4C(C7CC(N)=O)C2(C)N3C(=C5C)C(CCC(N)=O)C2(C)CC(N)=O)C6O)C1(C)C
InChI InChI 1.06 InChI=1S/C62H88N13O14P.C6H6NO.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;1-2-6(8)7-5-3-4-5;/h13,16,20-21,23,28,31,34-37,41,52-53,56-57,76,84H,12,14-15,17-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);5H,3-4H2,(H,7,8);/q;;+1/p-1/b16-13-;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey InChI 1.06 PNLFPXJRPRSZTN-YKHIQKOLSA-M
SMILES_CANONICAL CACTVS 3.385 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[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)[N@@]5[Co]C#CC(=O)NC6CC6)C)[C@@](C)(CC(N)=O)[C@@H]4CCC(N)=O)C(C)(C)[C@@H]3\C=C/C(N)=O)C)O[P](O)(=O)O[C@H]7[C@@H](O)[C@H](O[C@@H]7CO)n8cnc9cc(C)c(C)cc89
SMILES CACTVS 3.385 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N=C1C(=C3N=C(C=C4N=C(C(=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)[N]5[Co]C#CC(=O)NC6CC6)C)[C](C)(CC(N)=O)[CH]4CCC(N)=O)C(C)(C)[CH]3C=CC(N)=O)C)O[P](O)(=O)O[CH]7[CH](O)[CH](O[CH]7CO)n8cnc9cc(C)c(C)cc89
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6[C@@]([C@H]7[C@@H]([C@]8(CCC(=O)NC[C@H](OP(=O)(O[C@@H]4[C@H](O[C@H]3[C@@H]4O)CO)O)C)C)CC(=O)N)([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1CCC(=O)N)(C)CC(=O)N)C([C@@H]9/C=C\C(=O)N)(C)C)C)C#CC(=O)NC1CC1
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)N3C=[N]2[Co]456([N]7=C8C(=C9[N]4=C(C=C1[N]5=C(C(=C2N6C(C7C(C8(CCC(=O)NCC(OP(=O)(OC4C(OC3C4O)CO)O)C)C)CC(=O)N)(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1CCC(=O)N)(C)CC(=O)N)C(C9C=CC(=O)N)(C)C)C)C#CC(=O)NC1CC1
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