BioLiP

PDB

BioLiP

PDB CCD ID:

XJU

Number of entries in BioLiP:

Chemical formula:

C22 H23 Cl2 N3 O3

InChI:

InChI=1S/C22H23Cl2N3O3/c1-25-21(29)13-27-12-16-5-3-2-4-15(16)10-19(22(27)30)26-20(28)9-7-14-6-8-17(23)11-18(14)24/h2-6,8,11,19H,7,9-10,12-13H2,1H3,(H,25,29)(H,26,28)

InChIKey:

TZUOGSCDYKRNCF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(CCC(=O)NC2Cc3ccccc3CN(CC(=O)NC)C2=O)c(Cl)c1
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccccc2C[C@@H](C1=O)NC(=O)CCc3ccc(cc3Cl)Cl
CACTVS 3.385	CNC(=O)CN1Cc2ccccc2C[CH](NC(=O)CCc3ccc(Cl)cc3Cl)C1=O
OpenEye OEToolkits 2.0.7	CNC(=O)CN1Cc2ccccc2CC(C1=O)NC(=O)CCc3ccc(cc3Cl)Cl
CACTVS 3.385	CNC(=O)CN1Cc2ccccc2C[C@H](NC(=O)CCc3ccc(Cl)cc3Cl)C1=O

Name:

3-(2,4-dichlorophenyl)-N-{(4R)-2-[2-(methylamino)-2-oxoethyl]-3-oxo-2,3,4,5-tetrahydro-1H-2-benzazepin-4-yl}propanamide

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).