BioLiP

PDB

BioLiP

PDB CCD ID:

1RC

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl N2 O4

InChI:

InChI=1S/C18H17ClN2O4/c1-2-20-17(24)16-11-6-4-3-5-10(11)9-21(16)18(25)12-7-13(19)15(23)8-14(12)22/h3-8,16,22-23H,2,9H2,1H3,(H,20,24)/t16-/m1/s1

InChIKey:

QITRQXXSCAOQLZ-MRXNPFEDSA-N

SMILES:

Software	SMILES
ACDLabs 11.02	Clc1cc(c(O)cc1O)C(=O)N3C(c2ccccc2C3)C(=O)NCC
CACTVS 3.352	CCNC(=O)[CH]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
CACTVS 3.352	CCNC(=O)[C@@H]1N(Cc2ccccc12)C(=O)c3cc(Cl)c(O)cc3O
OpenEye OEToolkits 1.7.0	CCNC(=O)C1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl
OpenEye OEToolkits 1.7.0	CCNC(=O)[C@H]1c2ccccc2CN1C(=O)c3cc(c(cc3O)O)Cl

Name:

(1R)-2-[(5-chloro-2,4-dihydroxyphenyl)carbonyl]-N-ethyl-2,3-dihydro-1H-isoindole-1-carboxamide;
(1R)-2-(5-chloro-2,4-dihydroxybenzoyl)-N-ethylisoindoline-1-carboxamide

ChEMBL:

CHEMBL565861

ZINC:

ZINC000036520242

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).