A1BER

ethynyl-3-methylbenzene-cobalamin

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

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Chemical Details

Formal Charge2
Atom Count196
Chiral Atom Count14
Bond Count207
Aromatic Bond Count16
2D diagram of A1BER
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Chemical Component Summary

Nameethynyl-3-methylbenzene-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},11~{S},13~{R},14~{S},15~{S},17~{S},18~{R},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-1-[2-(3-methylphenyl)ethynyl]-2,22,23,24-tetraza-1$l^{5}-cobaltaoctacyclo[11.9.1.1^{1,8}.0^{2,6}.0^{3,21}.0^{16,23}.0^{18,22}.0^{11,24}]tetracos-6-en-5-yl]propanoylamino]propan-2-yl] hydrogen phosphate
Systematic Name (OpenEye OEToolkits)[(2~{R},3~{S},4~{R},5~{S})-5-(5,6-dimethylbenzimidazol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] [(2~{R})-1-[3-[(3~{R},4~{R},5~{R},9~{S},14~{S},15~{S},19~{S},20~{S},21~{R})-4,15,20-tris(2-azanyl-2-oxidanylidene-ethyl)-9,14,19-tris(3-azanyl-3-oxidanylidene-propyl)-5,7,10,10,15,17,20,21-octamethyl-1-[2-(3-methylphenyl)ethynyl]-22-aza-2,23,24-triazonia-1$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
FormulaC71 H96 Co N13 O14 P
Molecular Weight1,445.508
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385C[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#Cc7cccc(C)c7)[N]8C(=C(C)C9=[N+]6C(=C5)[CH](CCC(N)=O)[C]9(C)CC(N)=O)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]28C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
SMILESOpenEye OEToolkits3.1.0.0Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4C(C5(C(C6CCC(=O)N)(C)CC(=O)N)C)C(C9(C)CCC(=O)NCC(C)OP(=O)(O)OC1C(OC(C1O)n1cnc2c1cc(c(c2)C)C)CO)CC(=O)N)C)C(C8(C)C)CCC(=O)N)C(C7(C)CC(=O)N)CCC(=O)N)C
Canonical SMILESCACTVS3.385 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#Cc7cccc(C)c7)[N@@]8C(=C(C)C9=[N@+]6C(=C5)[C@@H](CCC(N)=O)[C@]9(C)CC(N)=O)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]28C)C)O[P](O)(=O)O[C@H]%10[C@@H](O)[C@H](O[C@@H]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1cccc(c1)C#C[Co]234N5C6=C(C7=[N+]2C(=CC8=[N+]3C(=C(C9=[N+]4[C@@H]([C@]5([C@@]([C@@H]6CCC(=O)N)(C)CC(=O)N)C)[C@@H]([C@@]9(C)CCC(=O)NC[C@@H](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](C8(C)C)CCC(=O)N)[C@H]([C@]7(C)CC(=O)N)CCC(=O)N)C
InChIInChI1.06 InChI=1S/C62H90N13O14P.C9H7.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;1-3-9-6-4-5-8(2)7-9;/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);4-7H,2H3;/q;;+4/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKeyInChI1.06 FBLXWSJYRKLMBA-WZHZPDAFSA-M