BioLiP

PDB

BioLiP

PDB CCD ID:

6HI

Number of entries in BioLiP:

Chemical formula:

C27 H31 F2 N3 O5

InChI:

InChI=1S/C27H31F2N3O5/c1-16(2)32-23(12-11-21(33)13-22(34)14-24(35)36)25(18-5-9-20(29)10-6-18)31-26(32)27(37)30-15-17-3-7-19(28)8-4-17/h3-10,16,21-22,33-34H,11-15H2,1-2H3,(H,30,37)(H,35,36)/t21-,22-/m1/s1

InChIKey:

KNKKPGAQSAHIHV-FGZHOGPDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O
CACTVS 3.341	CC(C)n1c(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
OpenEye OEToolkits 1.5.0	CC(C)n1c(c(nc1C(=O)NCc2ccc(cc2)F)c3ccc(cc3)F)CC[C@H](C[C@H](CC(=O)O)O)O
CACTVS 3.341	CC(C)n1c(CC[CH](O)C[CH](O)CC(O)=O)c(nc1C(=O)NCc2ccc(F)cc2)c3ccc(F)cc3
ACDLabs 10.04	O=C(NCc1ccc(F)cc1)c2nc(c(n2C(C)C)CCC(O)CC(O)CC(=O)O)c3ccc(F)cc3

Name:

(3R,5R)-7-{2-[(4-fluorobenzyl)carbamoyl]-4-(4-fluorophenyl)-1-(1-methylethyl)-1H-imidazol-5-yl}-3,5-dihydroxyheptanoic acid

ZINC:

ZINC000011687461

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).