BioLiP

PDB

BioLiP

PDB CCD ID:

A1IX9

Number of entries in BioLiP:

Chemical formula:

C25 H24 Cl F3 N4 O2

InChI:

InChI=1S/C25H24ClF3N4O2/c1-15(22-19(26)4-3-5-21(22)28)31-24(35)25(29)8-10-33(11-9-25)23(34)18-12-16(6-7-20(18)27)17-13-30-32(2)14-17/h3-7,12-15H,8-11H2,1-2H3,(H,31,35)/t15-/m0/s1

InChIKey:

HLEDGKCLFTZSGP-HNNXBMFYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F
CACTVS 3.385	C[CH](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl
OpenEye OEToolkits 2.0.7	C[C@@H](c1c(cccc1Cl)F)NC(=O)C2(CCN(CC2)C(=O)c3cc(ccc3F)c4cnn(c4)C)F
CACTVS 3.385	C[C@H](NC(=O)C1(F)CCN(CC1)C(=O)c2cc(ccc2F)c3cnn(C)c3)c4c(F)cccc4Cl

Name:

~{N}-[(1~{S})-1-(2-chloranyl-6-fluoranyl-phenyl)ethyl]-4-fluoranyl-1-[2-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]carbonyl-piperidine-4-carboxamide

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).