A1BEZ

ethynyl-N-ethylpropiolamide-cobalamin

Created:2024-11-01
Last modified:  2025-09-24

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Chemical Details

Formal Charge2
Atom Count193
Chiral Atom Count14
Bond Count203
Aromatic Bond Count10
2D diagram of A1BEZ
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Chemical Component Summary

Nameethynyl-N-ethylpropiolamide-cobalamin
Synonyms[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-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},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracosa-2(6),7,11(24),12,16(23),17-hexaen-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R},22~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-1-[3-(ethylamino)-3-oxidanylidene-prop-1-ynyl]-5,7,10,10,15,17,20,21-octamethyl-22-aza-2,23,24-triazonia-1$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
FormulaC67 H95 Co N14 O15 P
Molecular Weight1,426.463
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCNC(=O)C#C[Co]123[N]4C5=C(C)C6=[N+]1C(=CC7=[N+]2C(=C(C)C8=[N+]3[CH]([CH](CC(N)=O)[C]8(C)CCC(=O)NC[CH](C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C]4(C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)[CH](CCC(N)=O)C7(C)C)[CH](CCC(N)=O)[C]6(C)CC(N)=O
SMILESOpenEye OEToolkits3.1.0.0CCNC(=O)C#C[Co]123N4C5=C(C6=[N+]1C(=CC7=[N+]2C(=C(C8=[N+]3C(C4(C(C5CCC(=O)N)(C)CC(=O)N)C)C(C8(C)CCC(=O)NCC(C)OP(=O)(O)OC9C(OC(C9O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)C(C7(C)C)CCC(=O)N)C(C6(C)CC(=O)N)CCC(=O)N)C
Canonical SMILESCACTVS3.385 CCNC(=O)C#C[Co]123[N@@]4C5=C(C)C6=[N@+]1C(=CC7=[N@+]2C(=C(C)C8=[N@+]3[C@H]([C@H](CC(N)=O)[C@@]8(C)CCC(=O)NC[C@@H](C)O[P](O)(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(C)c(C)cc%10%11)[C@@]4(C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)[C@@H](CCC(N)=O)C7(C)C)[C@@H](CCC(N)=O)[C@]6(C)CC(N)=O
Canonical SMILESOpenEye OEToolkits3.1.0.0 CCNC(=O)C#C[Co]123[N@@]4C5=C(C6=[N+]1C(=CC7=[N+]2C(=C(C8=[N+]3[C@@H]([C@]4([C@@]([C@@H]5CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]8(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)[C@H](C7(C)C)CCC(=O)N)[C@H]([C@]6(C)CC(=O)N)CCC(=O)N)C
InChIInChI1.06 InChI=1S/C62H90N13O14P.C5H6NO.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;1-3-5(7)6-4-2;/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);4H2,2H3,(H,6,7);/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyInChI1.06 GTWOUBUZIJSOJW-WZHZPDAFSA-M