BioLiP

PDB

BioLiP

PDB CCD ID:

A1JGC

Number of entries in BioLiP:

Chemical formula:

C16 H13 Cl F N3 O3

InChI:

InChI=1S/C16H13ClFN3O3/c17-10-5-4-8(6-11(10)18)9-7-13(9)20-16(22)15-12(19)2-1-3-14(15)21(23)24/h1-6,9,13H,7,19H2,(H,20,22)/t9-,13+/m0/s1

InChIKey:

SICLOXFVNCVVMM-TVQRCGJNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)NC2CC2c3ccc(c(c3)F)Cl)N
CACTVS 3.385	Nc1cccc(c1C(=O)N[CH]2C[CH]2c3ccc(Cl)c(F)c3)[N+]([O-])=O
CACTVS 3.385	Nc1cccc(c1C(=O)N[C@@H]2C[C@H]2c3ccc(Cl)c(F)c3)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)[N+](=O)[O-])C(=O)N[C@@H]2C[C@H]2c3ccc(c(c3)F)Cl)N

Name:

2-azanyl-~{N}-[(1~{R},2~{S})-2-(4-chloranyl-3-fluoranyl-phenyl)cyclopropyl]-6-nitro-benzamide

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).