BioLiP

PDB

BioLiP

PDB CCD ID:

WMA

Number of entries in BioLiP:

Chemical formula:

C15 H17 N3 O2

InChI:

InChI=1S/C15H17N3O2/c1-2-11-14(19)18-13(15(20)17-11)7-9-8-16-12-6-4-3-5-10(9)12/h3-6,8,11,13,16H,2,7H2,1H3,(H,17,20)(H,18,19)/t11-,13-/m0/s1

InChIKey:

BLROIZPIUOLTDB-AAEUAGOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
OpenEye OEToolkits 2.0.7	CC[C@H]1C(=O)N[C@H](C(=O)N1)Cc2c[nH]c3c2cccc3
OpenEye OEToolkits 2.0.7	CCC1C(=O)NC(C(=O)N1)Cc2c[nH]c3c2cccc3
ACDLabs 12.01	n2c3ccccc3c(CC1C(NC(C(=O)N1)CC)=O)c2
CACTVS 3.385	CC[CH]1NC(=O)[CH](Cc2c[nH]c3ccccc23)NC1=O

Name:

(3S,6S)-3-ethyl-6-[(1H-indol-3-yl)methyl]piperazine-2,5-dione

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).