BioLiP

PDB

BioLiP

PDB CCD ID:

A1IK1

Number of entries in BioLiP:

Chemical formula:

C19 H17 Cl N4 O2

InChI:

InChI=1S/C19H17ClN4O2/c20-15-8-4-7-14-16(10-12-26-18(14)15)21-19(25)22-17-9-11-24(23-17)13-5-2-1-3-6-13/h1-9,11,16H,10,12H2,(H2,21,22,23,25)/t16-/m0/s1

InChIKey:

BSTIDGXIEVTIMB-INIZCTEOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2ccc(n2)NC(=O)N[C@H]3CCOc4c3cccc4Cl
CACTVS 3.385	Clc1cccc2[CH](CCOc12)NC(=O)Nc3ccn(n3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)n2ccc(n2)NC(=O)NC3CCOc4c3cccc4Cl
CACTVS 3.385	Clc1cccc2[C@H](CCOc12)NC(=O)Nc3ccn(n3)c4ccccc4

Name:

1-[(4S)-8-chloranyl-3,4-dihydro-2H-chromen-4-yl]-3-(1-phenylpyrazol-3-yl)urea

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).