BioLiP

PDB

BioLiP

PDB CCD ID:

KZD

Number of entries in BioLiP:

Chemical formula:

C36 H44 F N3 O4

InChI:

InChI=1S/C36H44FN3O4/c1-23-22-40-24(2)29(32(34(41)42)44-35(3,4)5)31(39-19-17-36(6,7)18-20-39)30(33(40)38-23)26-10-14-28(15-11-26)43-21-16-25-8-12-27(37)13-9-25/h8-15,22,32H,16-21H2,1-7H3,(H,41,42)/t32-/m0/s1

InChIKey:

ZXUYTEAXOFIVGG-YTTGMZPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)[C@@H](C(=O)O)OC(C)(C)C)C
OpenEye OEToolkits 2.0.7	Cc1cn2c(c(c(c(c2n1)c3ccc(cc3)OCCc4ccc(cc4)F)N5CCC(CC5)(C)C)C(C(=O)O)OC(C)(C)C)C
CACTVS 3.385	Cc1cn2c(C)c([CH](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1
ACDLabs 12.01	O=C(O)C(OC(C)(C)C)c1c(c(c2nc(C)cn2c1C)c1ccc(OCCc2ccc(F)cc2)cc1)N1CCC(C)(C)CC1
CACTVS 3.385	Cc1cn2c(C)c([C@H](OC(C)(C)C)C(O)=O)c(N3CCC(C)(C)CC3)c(c4ccc(OCCc5ccc(F)cc5)cc4)c2n1

Name:

(2S)-tert-butoxy[(4S)-7-(4,4-dimethylpiperidin-1-yl)-8-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,5-dimethylimidazo[1,2-a]pyridin-6-yl]acetic acid

ChEMBL:

CHEMBL5174467

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).