BioLiP

PDB

BioLiP

PDB CCD ID:

1DI

Number of entries in BioLiP:

Chemical formula:

C17 H16 Cl2 N2 O

InChI:

InChI=1S/C17H16Cl2N2O/c18-14-6-5-11(15(19)8-14)7-16(20)17(22)21-9-12-3-1-2-4-13(12)10-21/h1-6,8,16H,7,9-10,20H2/t16-/m1/s1

InChIKey:

JFWNERIMAUEHNN-MRXNPFEDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)CN(C2)C(=O)C(Cc3ccc(cc3Cl)Cl)N
CACTVS 3.370	N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 1.7.2	c1ccc2c(c1)CN(C2)C(=O)[C@@H](Cc3ccc(cc3Cl)Cl)N
CACTVS 3.370	N[CH](Cc1ccc(Cl)cc1Cl)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01	Clc1ccc(c(Cl)c1)CC(N)C(=O)N3Cc2ccccc2C3

Name:

(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydro-2H-isoindol-2-yl)propan-1-one

ChEMBL:

CHEMBL1812335

ZINC:

ZINC000072105413

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).