BioLiP

PDB

BioLiP

PDB CCD ID:

88O

Number of entries in BioLiP:

Chemical formula:

C17 H14 Cl N3 O4

InChI:

InChI=1S/C17H14ClN3O4/c18-11-1-3-13-10(9-20-16(13)7-11)5-6-19-15-4-2-12(21(24)25)8-14(15)17(22)23/h1-4,7-9,19-20H,5-6H2,(H,22,23)

InChIKey:

JCNRABRCNDRGFQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)c1cc(ccc1NCCc2c[nH]c3cc(Cl)ccc23)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(c(cc1[N+](=O)[O-])C(=O)O)NCCc2c[nH]c3c2ccc(c3)Cl
ACDLabs 12.01	[O-][N+](=O)c1ccc(NCCc2c[NH]c3cc(Cl)ccc32)c(c1)C(=O)O

Name:

2-{[2-(6-chloro-1H-indol-3-yl)ethyl]amino}-5-nitrobenzoic acid

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).