Structural Complex
Chemical ID: B1M
IUPAC Name: CO-5-METHOXYBENZIMIDAZOLYLCOBAMIDE
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC1CC2C3CCC4=[N]3->[Co]35<-[N]6=C(C=C7CCC(=[N]->37)C=C1[N-]->52)CCC6=C4)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1
InChI: InChI=1S/C35H42N7O5P.Co/c43-34(36-13-14-46-48(44)47-28-19-35(45-20-28)42-21-37-30-3-1-2-4-33(30)42)12-5-22-15-32-29-11-10-26(40-29)17-25-7-6-23(38-25)16-24-8-9-27(39-24)18-31(22)41-32;/h1-4,16-18,21-22,28-29,32,35,48H,5-15,19-20H2,(H2,36,38,39,40,41,43);/p-1/t22-,28+,29-,32-,35+;/m1./s1
InChI Key: XZSGOQQEKDTYAK-UWZKFXNASA-M
Physiochemical Descriptor:
Formula: C61 H87 Co N13 O15 P
Molecular weight: 1332.329
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 14.52 (T-4-R)-[(1R,2R,3S,4S,8S,9S,14S,18R,19R,20S)-3,8,19-tris(2-amino-2-oxoethyl)-4,9,14-tris(3-amino-3-oxopropyl)-18-(3-{[(2R)-2-{[(S)-hydroxy{[(2R,3S,4R,5S)-4-hydroxy-2-(hydroxymethyl)-5-(5-methoxy-1H-1,3-benzimidazol-1-yl)oxolan-3-yl]oxy}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(3+) (non-preferred name)
OpenEye OEToolkits 3.1.0.0 [(2~{R},3~{S},4~{R},5~{S})-2-(hydroxymethyl)-5-(5-methoxybenzimidazol-1-yl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-2-aza-22,23,24-triazonia-1$l^{4}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-6,8(24),11,13(23),16,18(22)-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 NC(=O)CCC1C2=[N+]3C(=CC4=[N+]5C(=C(C)C=6C(CCC(N)=O)C(C)(CC(N)=O)C7(C)[N+]=6[Co]35N3C(=C2C)C(C)(CCC(=O)NCC(C)OP(=O)(O)OC2C(CO)OC(n5cnc6cc(OC)ccc65)C2O)C(CC(N)=O)C37)C(C)(CC(N)=O)C4CCC(N)=O)C1(C)C
InChI InChI 1.06 InChI=1S/C61H88N13O15P.Co/c1-29(88-90(84,85)89-52-40(27-75)87-56(51(52)83)74-28-69-38-21-32(86-10)11-15-39(38)74)26-68-48(82)19-20-58(6)36(22-45(65)79)55-61(9)60(8,25-47(67)81)35(14-18-44(64)78)50(73-61)31(3)54-59(7,24-46(66)80)33(12-16-42(62)76)37(70-54)23-41-57(4,5)34(13-17-43(63)77)49(71-41)30(2)53(58)72-55;/h11,15,21,23,28-29,33-36,40,51-52,55-56,75,83H,12-14,16-20,22,24-27H2,1-10H3,(H15,62,63,64,65,66,67,68,70,71,72,73,76,77,78,79,80,81,82,84,85);/q;+4/p-1/t29-,33-,34-,35-,36+,40-,51-,52-,55-,56+,58-,59+,60+,61+;/m1./s1
InChIKey InChI 1.06 VYKJBFUZROTDMZ-CTXFXILDSA-M
SMILES_CANONICAL CACTVS 3.385 COc1ccc2n(cnc2c1)[C@H]3O[C@H](CO)[C@@H](O[P](O)(=O)O[C@H](C)CNC(=O)CC[C@]4(C)[C@@H](CC(N)=O)[C@H]5[N@]6C4=C(C)C7=[N@+]8C(=CC9=[N@@+]%10C(=C(C)C%11=[N@+]([C@]5(C)[C@@](C)(CC(N)=O)[C@@H]%11CCC(N)=O)[Co]68%10)[C@@](C)(CC(N)=O)[C@@H]9CCC(N)=O)C(C)(C)[C@@H]7CCC(N)=O)[C@H]3O
SMILES CACTVS 3.385 COc1ccc2n(cnc2c1)[CH]3O[CH](CO)[CH](O[P](O)(=O)O[CH](C)CNC(=O)CC[C]4(C)[CH](CC(N)=O)[CH]5[N]6C4=C(C)C7=[N+]8C(=CC9=[N+]%10C(=C(C)C%11=[N+]([C]5(C)[C](C)(CC(N)=O)[CH]%11CCC(N)=O)[Co]68%10)[C](C)(CC(N)=O)[CH]9CCC(N)=O)C(C)(C)[CH]7CCC(N)=O)[CH]3O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 CC1=C2[C@@]([C@@H](C3=[N+]2[Co]45N6[C@H]([C@@H]([C@@](C6=C(C7=[N+]4C(=C3)C([C@@H]7CCC(=O)N)(C)C)C)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]8[C@H](O[C@@H]([C@@H]8O)n9cnc2c9ccc(c2)OC)CO)CC(=O)N)[C@@]2([N+]5=C1[C@H]([C@]2(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N
SMILES OpenEye OEToolkits 3.1.0.0 CC1=C2C(C(C3N2[Co]45[N+]6=C1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1ccc(c2)OC)CO
Feedback Form
Name
Email
Institute
Feedback