Structural Complex
Chemical ID: COY
IUPAC Name: CO-(ADENIN-9-YL-PENTYL)-COBALAMIN
Formal Charge: ?
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CCC1CC2C3CCC4=CC5=[N]6->[Co]7([CH-]CCCCn8cnc9cncnc98)(<-[N]8=C(C=C6CC5)CCC8=CC1=[N]->72)<-[N-]43)NCCO[PH](=O)OC1COC(n2cnc3ccccc32)C1
InChI: InChI=1S/C35H42N7O5P.C10H12N4.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;1-2-3-4-5-14-8-13-9-6-11-7-12-10(9)14;/h1-4,16-18,21-22,28-29,32,35,48H,5-15,19-20H2,(H2,36,38,39,40,41,43);1,6-8H,2-5H2;/q;-1;/p-1/t22-,28+,29-,32-,35+;;/m1../s1
InChI Key: JIWPTVTXISIQKX-JKHXNWKCSA-M
Physiochemical Descriptor:
Formula: C72 H103 Co N18 O14 P
Molecular weight: 1534.607
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C62H90N13O14P.C10H14N5.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;1-2-3-4-5-15-7-14-8-9(11)12-6-13-10(8)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);6-7H,1-5H2,(H2,11,12,13);/q;;+2/p-1/t31-,34-,35-,36-,37+,41-,52-,53-,56-,57+,59-,60+,61+,62+;;/m1../s1
InChIKey InChI 1.06 XDNXLCKHRUJNBX-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(=C4N=C(C=C5N=C(C(=C6[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@@]2(C)[N@@]6[Co++]3CCCCCn7cnc8c(N)ncnc78)C)[C@@](C)(CC(N)=O)[C@@H]5CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)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
SMILES CACTVS 3.385 C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-]3=C1C(=C4N=C(C=C5N=C(C(=C6[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]2(C)[N]6[Co++]3CCCCCn7cnc8c(N)ncnc78)C)[C](C)(CC(N)=O)[CH]5CCC(N)=O)C(C)(C)[CH]4CCC(N)=O)C)O[P](O)(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(C)c(C)cc%10%11
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C(C8=[N]9C(=CC1=[N]2[Co+2]9(N76)([N-]5=C4C(=C2[C@H](C1(C)C)CCC(=O)N)C)CCCCCn1cnc2c1ncnc2N)[C@H]([C@]8(C)CC(=O)N)CCC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
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+2]9(N76)([N-]5=C4C(=C2C(C1(C)C)CCC(=O)N)C)CCCCCn1cnc2c1ncnc2N)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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