Structural Complex
Chemical ID: I2A
IUPAC Name: Hydroxocobalamin
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: C1=C2/CC[C@@H]3C4CCC5=[N]4->[Co]4([N]23)(<-[N]2=C/1CC/C2=C/C1=[N]->4/C(=C\5)CC1)<-[n]1cn([C@@H]2CCCO2)c2ccccc21
InChI: ?
InChI Key: ?
Physiochemical Descriptor:
Formula: C62 H88 Co N13 O15 P
Molecular weight: 1345.347
Hydrogen Bond Acceptor: 21
Hydrogen Bond Donor: 11
Rotatable Bonds: 41
Heavy Atoms: 92
Systematic name
Program Version Descriptor
ACDLabs 14.52 hydroxido[(1R,2R,3S,4S,8S,9S,14S,18R,19R,20R)-3,8,19-tris(2-amino-2-oxoethyl)-9-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4,14-bis(3-amino-3-oxopropyl)-18-(3-{[(2R)-2-{[(S)-{[(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)-2,3,6,8,13,13,16,18-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)-35-[(~{E})-3-azanyl-3-oxidanylidene-prop-1-enyl]-40-(3-azanyl-3-oxidanylidene-propyl)-12-(hydroxymethyl)-5,6,17,23,28,31,31,36,38,41,42-undecamethyl-1,15,46-tris(oxidanyl)-15,20-bis(oxidanylidene)-11,14,16-trioxa-2$l^{4},9,19,26,43$l^{4},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),3,5,7,27,29(44),32,34(45),37,39(43)-decaen-30-yl]propanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 NC(=O)CC1(C)C2=C(C)C=3C(CCC(N)=O)C(C)(CC(N)=O)C4(C)N=3[Co]356(O)N2=C(C=C2N3=C(C(CCC(N)=O)C2(C)C)C(C)=C2N6C4C(CC(N)=O)C2(C)CCC(=O)NCC(C)OP(=O)(O)OC2C(O)C(OC2CO)n2cn5c3cc(C)c(C)cc32)C1/C=C/C(N)=O
InChI InChI 1.06 InChI=1S/C62H88N13O14P.Co.H2O/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;;/h12,15,20-21,23,28,31,34-37,41,52-53,56-57,76,84H,13-14,16-19,22,24-27H2,1-11H3,(H15,63,64,65,66,67,68,69,71,72,73,74,77,78,79,80,81,82,83,85,86);;1H2/q;+2;/p-2/b15-12+;;/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey InChI 1.06 SBWCGMJXGBIRKS-WOMLWXGFSA-L
SMILES_CANONICAL CACTVS 3.385 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@@]([Co]O)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C@]2(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@](C)(CC(N)=O)[C@@H]4\C=C\C(N)=O)C(C)(C)[C@@H]3CCC(N)=O)O[P](O)(=O)O[C@H]6[C@@H](O)[C@H](O[C@@H]6CO)n7cnc8cc(C)c(C)cc78
SMILES CACTVS 3.385 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N]([Co]O)C1=C(C)C3=NC(=CC4=NC(=C(C)C5=N[C]2(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[C](C)(CC(N)=O)[CH]4C=CC(N)=O)C(C)(C)[CH]3CCC(N)=O)O[P](O)(=O)O[CH]6[CH](O)[CH](O[CH]6CO)n7cnc8cc(C)c(C)cc78
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7[C@@H]8[C@@H]([C@](C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6[C@@]8([C@@]([C@@H]2CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]1/C=C/C(=O)N)(C)CC(=O)N)C([C@@H]9CCC(=O)N)(C)C)C)(CCC(=O)NC[C@H](OP(=O)(O[C@@H]1[C@H](O[C@H]3[C@@H]1O)CO)O)C)C)CC(=O)N)O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)N3C=[N]2[Co]456(N7C8C(C(C7=C(C9=[N]4C(=CC1=[N]5C(=C(C2=[N]6C8(C(C2CCC(=O)N)(C)CC(=O)N)C)C)C(C1C=CC(=O)N)(C)CC(=O)N)C(C9CCC(=O)N)(C)C)C)(CCC(=O)NCC(OP(=O)(OC1C(OC3C1O)CO)O)C)C)CC(=O)N)O
Feedback Form
Name
Email
Institute
Feedback