BioLiP

PDB

BioLiP

PDB CCD ID:

COY

Number of entries in BioLiP:

Chemical formula:

C72 H106 Co N18 O14 P

InChI:

InChI=1S/C62H92N13O14P.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;/h20-21,23,28,31,34-37,41-42,52-57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);6-7H,1-5H2,(H2,11,12,13);/q-4;;+5/b38-23-,50-32-,51-33-;;/t31-,34-,35-,36-,37+,41-,42+,52-,53-,54+,55+,56-,57+,59-,60+,61+,62+;;/m1../s1

InChIKey:

KWGNLVVAVJCVFN-OGKXECBZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)n(cn2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O[P@@](=O)(O)O[C@H](C)CNC(=O)CC[C@@]4([C@H]([C@@H]5[C@]6([C@@]([C@@H](C7=C([C@H]8[C@@]([C@@H](C9=CC1C([C@@H](C2=C(C4[N-]5[Co+2](N89)(N12)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.385	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2[N-][CH]1C(=C3[CH](CCC(N)=O)C(C)(C)[CH]4C=C5[CH](CCC(N)=O)[C](C)(CC(N)=O)[CH]6[N]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N]34)[N]9C(=C6C)[CH](CCC(N)=O)[C](C)(CC(N)=O)[C]29C)C)O[P](O)(=O)O[CH]%10[CH](O)[CH](O[CH]%10CO)n%11cnc%12cc(C)c(C)cc%11%12
OpenEye OEToolkits 2.0.7	Cc1cc2c(cc1C)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OC(C)CNC(=O)CCC4(C(C5C6(C(C(C7=C(C8C(C(C9=CC1C(C(C2=C(C4[N-]5[Co+2](N12)(N89)(N76)CCCCCn1cnc2c1ncnc2N)C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O
CACTVS 3.385	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2[N-][C@H]1C(=C3[C@@H](CCC(N)=O)C(C)(C)[C@@H]4C=C5[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@H]6[N@@]5[Co++](CCCCCn7cnc8c(N)ncnc78)([N@@]34)[N@@]9C(=C6C)[C@@H](CCC(N)=O)[C@](C)(CC(N)=O)[C@]29C)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

Name:

CO-(ADENIN-9-YL-PENTYL)-COBALAMIN