BioLiP

PDB

BioLiP

PDB CCD ID:

58W

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl N O3

InChI:

InChI=1S/C17H16ClNO3/c18-12-9-13(15(21)10-14(12)20)19-16(22)17(7-4-8-17)11-5-2-1-3-6-11/h1-3,5-6,9-10,20-21H,4,7-8H2,(H,19,22)

InChIKey:

BOHOWRMNYYPMPP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2(CCC2)C(=O)Nc3cc(c(cc3O)O)Cl
ACDLabs 12.01	c3c(C1(CCC1)C(=O)Nc2cc(Cl)c(O)cc2O)cccc3
CACTVS 3.385	Oc1cc(O)c(NC(=O)C2(CCC2)c3ccccc3)cc1Cl

Name:

N-(5-chloro-2,4-dihydroxyphenyl)-1-phenylcyclobutanecarboxamide

ChEMBL:

CHEMBL3613953

ZINC:

ZINC000205957269

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).