BioLiP

PDB

BioLiP

PDB CCD ID:

3T4

Number of entries in BioLiP:

Chemical formula:

C17 H12 Cl N3 O6

InChI:

InChI=1S/C17H12ClN3O6/c18-12-3-4-13(15(6-12)27-9-16(22)23)17(24)20-8-10-1-2-11(7-19)14(5-10)21(25)26/h1-6H,8-9H2,(H,20,24)(H,22,23)

InChIKey:

VTRDVRBVJGKWET-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	OC(=O)COc1cc(Cl)ccc1C(=O)NCc2ccc(C#N)c(c2)[N+]([O-])=O
OpenEye OEToolkits 1.7.2	c1cc(c(cc1CNC(=O)c2ccc(cc2OCC(=O)O)Cl)[N+](=O)[O-])C#N
ACDLabs 12.01	O=C(c1c(OCC(=O)O)cc(Cl)cc1)NCc2ccc(C#N)c([N+]([O-])=O)c2

Name:

{5-chloro-2-[(4-cyano-3-nitrobenzyl)carbamoyl]phenoxy}acetic acid

ChEMBL:

CHEMBL5288197

ZINC:

ZINC000095920678

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).