BioLiP

PDB

BioLiP

PDB CCD ID:

HCB

Number of entries in BioLiP:

Chemical formula:

C60 H84 Co N13 O15 P

InChI:

InChI=1S/C60H86N13O15P.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);/q;+4/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;/m1./s1

InChIKey:

LQBVMYRJXRYHOO-NCVPRIERSA-L

SMILES:

Software	SMILES
	CC1=C2[C@]([C@H]([C@H]3N2[Co]45[N+]6=C1[C@H](C(C6=CC7=[N+]4C(=C(C8=[N+]5[C@@]3([C@@]([C@@H]8CCC(=O)N)(C)CC(=O)N)C)C)[C@@]([C@@H]7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NC[C@@H](C)O[P@@](=O)([O-])O[C@@H]9[C@H](O[C@@H]([C@@H]9O)n1cnc2c1ccc(c2)O)CO
	C[C@H](CNC(=O)CC[C@]1(C)[C@@H](CC(N)=O)[C@H]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C@]2(C)[C@@](C)(CC(N)=O)[C@@H]8CCC(N)=O)[Co@@]357)[C@@](C)(CC(N)=O)[C@@H]6CCC(N)=O)C(C)(C)[C@@H]4CCC(N)=O)O[P]([O-])(=O)O[C@H]9[C@@H](O)[C@H](O[C@@H]9CO)n%10cnc%11cc(O)ccc%10%11
OpenEye OEToolkits 1.5.0	CC1=C2C(C(C3N2[Co]45[N+]6=C1C(C(C6=CC7=[N+]4C(=C(C8=[N+]5C3(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)(C)C)CCC(=O)N)CC(=O)N)(C)CCC(=O)NCC(C)OP(=O)([O-])OC9C(OC(C9O)n1cnc2c1ccc(c2)O)CO
	C[CH](CNC(=O)CC[C]1(C)[CH](CC(N)=O)[CH]2N3C1=C(C)C4=[N+]5C(=CC6=[N+]7C(=C(C)C8=[N+]([C]2(C)[C](C)(CC(N)=O)[CH]8CCC(N)=O)[Co]357)[C](C)(CC(N)=O)[CH]6CCC(N)=O)C(C)(C)[CH]4CCC(N)=O)O[P]([O-])(=O)O[CH]9[CH](O)[CH](O[CH]9CO)n%10cnc%11cc(O)ccc%10%11

Name:

5-HYDROXYBENZIMIDAZOLYLCOBAMIDE