BioLiP

PDB

BioLiP

PDB CCD ID:

O2O

Number of entries in BioLiP:

Chemical formula:

C21 H14 Cl N3 O4

InChI:

InChI=1S/C21H14ClN3O4/c1-12-3-2-4-13(9-12)21-24-18-10-14(5-8-19(18)29-21)23-20(26)16-11-15(25(27)28)6-7-17(16)22/h2-11H,1H3,(H,23,26)

InChIKey:

FTQBNTYNRDNARK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cccc(c1)c2nc3cc(ccc3o2)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
CACTVS 3.385	Cc1cccc(c1)c2oc3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3n2

Name:

2-chloranyl-~{N}-[2-(3-methylphenyl)-1,3-benzoxazol-5-yl]-5-nitro-benzamide

ChEMBL:

CHEMBL5186962

ZINC:

ZINC000005174247

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).