BioLiP

PDB

BioLiP

PDB CCD ID:

RCM

Number of entries in BioLiP:

Chemical formula:

C13 H12 Cl N3 O2

InChI:

InChI=1S/C13H12ClN3O2/c1-17-12(18)10(16-13(17)19)5-7-6-15-11-8(7)3-2-4-9(11)14/h2-4,6,10,15H,5H2,1H3,(H,16,19)/t10-/m1/s1

InChIKey:

WIKGAEMMNQTUGL-SNVBAGLBSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CN1C(=O)N[CH](Cc2c[nH]c3c(Cl)cccc23)C1=O
OpenEye OEToolkits 1.7.6	CN1C(=O)C(NC1=O)Cc2c[nH]c3c2cccc3Cl
OpenEye OEToolkits 1.7.6	CN1C(=O)[C@H](NC1=O)Cc2c[nH]c3c2cccc3Cl
CACTVS 3.370	CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O
ACDLabs 12.01	O=C1NC(C(=O)N1C)Cc3c2cccc(Cl)c2nc3

Name:

(5R)-5-[(7-chloro-1H-indol-3-yl)methyl]-3-methylimidazolidine-2,4-dione

ChEMBL:

CHEMBL370438

ZINC:

ZINC000013983453

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).