BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH5

Number of entries in BioLiP:

Chemical formula:

C29 H22 Cl F2 N3 O2

InChI:

InChI=1S/C29H22ClF2N3O2/c30-20-5-3-18(4-6-20)24-2-1-9-33-29(24)27(12-17-10-21(31)14-22(32)11-17)35-28(37)13-19-16-34-26-8-7-23(36)15-25(19)26/h1-11,14-16,27,34,36H,12-13H2,(H,35,37)/t27-/m0/s1

InChIKey:

VWDVTOLVWGUBLC-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Oc1ccc2[nH]cc(CC(=O)N[CH](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1
ACDLabs 14.52	Clc1ccc(cc1)c1cccnc1C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl
CACTVS 3.385	Oc1ccc2[nH]cc(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c4ncccc4c5ccc(Cl)cc5)c2c1
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O)c5ccc(cc5)Cl

Name:

N-[(1S)-1-[3-(4-chlorophenyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5-hydroxy-1H-indol-3-yl)acetamide

ChEMBL:

CHEMBL5619879

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).