BioLiP

PDB

BioLiP

PDB CCD ID:

SKL

Number of entries in BioLiP:

Chemical formula:

C21 H14 Cl N3 O4

InChI:

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

InChIKey:

QOGCYSGDLXDRAI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccc2c(c1)nc(o2)c3ccc(cc3)NC(=O)c4cc(ccc4Cl)[N+](=O)[O-]
CACTVS 3.385	Cc1ccc2oc(nc2c1)c3ccc(NC(=O)c4cc(ccc4Cl)[N+]([O-])=O)cc3
ACDLabs 12.01	[O-][N+](=O)c1cc(c(Cl)cc1)C(=O)Nc1ccc(cc1)c1nc2cc(C)ccc2o1

Name:

2-chloro-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-nitrobenzamide

ZINC:

ZINC000005174228

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).