Structural Complex
Chemical ID: A1BE1
IUPAC Name: ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-cobalamin
Formal Charge: ?
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC1C[C@@H]2C3CC/C4=C/C5=[N]6->[Co@OH22]7(<-[C-]#Cc8ccc(-c9c[nH]nn9)cc8)(<-[N]8=C(/C=C\6CC5)CC/C8=C/C1=[N]->72)<-[N-]43)NCCO[PH](=O)O[C@@H]1CO[C@H](n2cnc3ccccc32)C1
InChI: InChI=1S/C35H42N7O5P.C10H6N3.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;1-2-8-3-5-9(6-4-8)10-7-11-13-12-10;/h1-4,16-18,21-22,28-29,32,35,48H,5-15,19-20H2,(H2,36,38,39,40,41,43);3-7H,(H,11,12,13);/q;-1;/p-1/t22-,28+,29-,32-,35+;;/m1../s1
InChI Key: KNUPFEPQZLTCIR-JKHXNWKCSA-M
Physiochemical Descriptor:
Formula: C75 H102 Co N19 O14 P
Molecular weight: 1583.638
Hydrogen Bond Acceptor: 23
Hydrogen Bond Donor: 13
Rotatable Bonds: 44
Heavy Atoms: 110
Systematic name
Program Version Descriptor
OpenEye OEToolkits 3.1.0.0 [(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] 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)-1-[2-[4-[1-(2-carbamimidamidoethyl)-1,2,3-triazol-4-yl]phenyl]ethynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl hydrogen phosphate
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C62H90N13O14P.C13H13N6.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;1-2-10-3-5-11(6-4-10)12-9-19(18-17-12)8-7-16-13(14)15;/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);3-6,9H,7-8H2,(H4,14,15,16);/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey InChI 1.06 LZCOEQPAIIHENT-WZHZPDAFSA-M
SMILES_CANONICAL CACTVS 3.385 C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N@+]3=C1C(=C4[C@@H](CCC(N)=O)C(C)(C)C5=[N@@+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8)[N@]9C(=C(C)C%10=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]%10(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)C)O[P](O)(=O)O[C@H]%11[C@@H](O)[C@H](O[C@@H]%11CO)n%12cnc%13cc(C)c(C)cc%12%13
SMILES CACTVS 3.385 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N+]3=C1C(=C4[CH](CCC(N)=O)C(C)(C)C5=[N+]4[Co]36(C#Cc7ccc(cc7)c8cn(CCNC(N)=N)nn8)[N]9C(=C(C)C%10=[N+]6C(=C5)[CH](CCC(N)=O)[C]%10(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%11[CH](O)[CH](O[CH]%11CO)n%12cnc%13cc(C)c(C)cc%12%13
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C(\N)/NCCn1cc(nn1)c2ccc(cc2)C#C[Co]345N6C7=C(C8=[N+]3C(=CC9=[N+]4C(=C(C1=[N+]5[C@@H]([C@]6([C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]1(C)CCC(=O)NCC(C)OP(=O)(O)O[C@@H]1[C@H](O[C@@H]([C@@H]1O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C9(C)C)CCC(=O)N)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8=[N+]9C(=CC1=[N+]2[Co]9(N76)([N+]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)C#Cc1ccc(cc1)c1cn(nn1)CCNC(=N)N)C(C8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
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