BioLiP

PDB

BioLiP

PDB CCD ID:

A1CWW

Number of entries in BioLiP:

Chemical formula:

C10 H11 N3 O

InChI:

InChI=1S/C10H11N3O/c14-10-8-4-2-6-13(8)9-7(12-10)3-1-5-11-9/h1,3,5,8H,2,4,6H2,(H,12,14)/t8-/m0/s1

InChIKey:

PGPPFIDIJMNDBJ-QMMMGPOBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2cccnc2N3CCC[C@@H]13
OpenEye OEToolkits 3.1.0.0	c1cc2c(nc1)N3CCCC3C(=O)N2
OpenEye OEToolkits 3.1.0.0	c1cc2c(nc1)N3CCC[C@H]3C(=O)N2
CACTVS 3.385	O=C1Nc2cccnc2N3CCC[CH]13
ACDLabs 14.52	O=C1Nc2cccnc2N2CCCC12

Name:

(6aS,10R)-6a,7,8,9-tetrahydropyrido[3,2-e]pyrrolo[1,2-a]pyrazin-6(5H)-one

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).