BioLiP

PDB

BioLiP

PDB CCD ID:

7ZQ

Number of entries in BioLiP:

Chemical formula:

C17 H17 Cl N2 O2

InChI:

InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1

InChIKey:

MWDVCHRYCKXEBY-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
CACTVS 3.385	C[CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
OpenEye OEToolkits 2.0.7	C[C@@H](c1ccccc1)NC(=O)CNC(=O)c2cccc(c2)Cl
CACTVS 3.385	C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2

Name:

3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide

ChEMBL:

CHEMBL3633720

ZINC:

ZINC000003429078

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).