BioLiP

PDB

BioLiP

PDB CCD ID:

N4W

Number of entries in BioLiP:

Chemical formula:

C23 H20 Cl N5 O2 S

InChI:

InChI=1S/C23H20ClN5O2S/c1-32(30,31)18-9-10-19(21(15-18)29-23-26-12-5-13-27-23)28-22(20-8-2-3-11-25-20)16-6-4-7-17(24)14-16/h2-15,22,28H,1H3,(H,26,27,29)/t22-/m0/s1

InChIKey:

JZZKDASEJHKEGM-QFIPXVFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)c1ccc(N[CH](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)NC(c3cccc(c3)Cl)c4ccccn4
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1ccc(c(c1)Nc2ncccn2)N[C@@H](c3cccc(c3)Cl)c4ccccn4
CACTVS 3.385	C[S](=O)(=O)c1ccc(N[C@@H](c2cccc(Cl)c2)c3ccccn3)c(Nc4ncccn4)c1

Name:

~{N}1-[(~{S})-(3-chlorophenyl)-pyridin-2-yl-methyl]-4-methylsulfonyl-~{N}2-pyrimidin-2-yl-benzene-1,2-diamine

ChEMBL:

CHEMBL4531049

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).