BioLiP

PDB

BioLiP

PDB CCD ID:

9WA

Number of entries in BioLiP:

Chemical formula:

C31 H24 Cl F3 N6 O2

InChI:

InChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1

InChIKey:

LZOGZAYEBDXEJA-SSEXGKCCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O
OpenEye OEToolkits 2.0.6	Cn1cncc1[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O
CACTVS 3.385	COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C
CACTVS 3.385	COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C
ACDLabs 12.01	c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl

Name:

(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol

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).