BioLiP

PDB

BioLiP

PDB CCD ID:

LF9

Number of entries in BioLiP:

Chemical formula:

C26 H26 Cl N3 O3

InChI:

InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1

InChIKey:

CTTJHLOYHQRQKO-QHCPKHFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nc(c(C)c(c2ccccc2)c1[CH](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3
ACDLabs 12.01	O=C(O)C(OC(C)(C)C)c2c(c1ccccc1)c(c(nc2C)c4nc3cc(Cl)ccc3n4)C
OpenEye OEToolkits 1.7.6	Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)C(C(=O)O)OC(C)(C)C)c4ccccc4
OpenEye OEToolkits 1.7.6	Cc1c(c(c(nc1c2[nH]c3ccc(cc3n2)Cl)C)[C@@H](C(=O)O)OC(C)(C)C)c4ccccc4
CACTVS 3.385	Cc1nc(c(C)c(c2ccccc2)c1[C@H](OC(C)(C)C)C(O)=O)c3[nH]c4ccc(Cl)cc4n3

Name:

(2S)-tert-butoxy[6-(5-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenylpyridin-3-yl]ethanoic acid

ZINC:

ZINC000098209108

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).