BioLiP

PDB

BioLiP

PDB CCD ID:

RQB

Number of entries in BioLiP:

Chemical formula:

C17 H19 N3 O2

InChI:

InChI=1S/C17H19N3O2/c1-19-10-11(12-5-2-3-6-14(12)19)9-13-17(22)20-8-4-7-15(20)16(21)18-13/h2-3,5-6,10,13,15H,4,7-9H2,1H3,(H,18,21)/t13-,15-/m0/s1

InChIKey:

MAIUHPJZIUPKLB-ZFWWWQNUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc(C[CH]2NC(=O)[CH]3CCCN3C2=O)c4ccccc14
ACDLabs 12.01	Cn1cc(CC2NC(=O)C3CCCN3C2=O)c2ccccc21
CACTVS 3.385	Cn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c4ccccc14
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)CC3C(=O)N4CCCC4C(=O)N3
OpenEye OEToolkits 2.0.7	Cn1cc(c2c1cccc2)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3

Name:

(3S,5S,8aS)-3-[(1-methyl-1H-indol-3-yl)methyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-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).