BioLiP

PDB

BioLiP

PDB CCD ID:

A1C93

Number of entries in BioLiP:

Chemical formula:

C10 H13 N3 O2

InChI:

InChI=1S/C10H13N3O2/c14-10(9-6-11-2-3-12-9)13-5-8-1-4-15-7-8/h2-3,6,8H,1,4-5,7H2,(H,13,14)/t8-/m0/s1

InChIKey:

IDTUUUVVDYRELL-QMMMGPOBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cnc(cn1)C(=O)NCC2CCOC2
OpenEye OEToolkits 3.1.0.0	c1cnc(cn1)C(=O)NC[C@@H]2CCOC2
CACTVS 3.385	O=C(NC[CH]1CCOC1)c2cnccn2
ACDLabs 14.52	O=C(NCC1CCOC1)c1cnccn1
CACTVS 3.385	O=C(NC[C@@H]1CCOC1)c2cnccn2

Name:

N-{[(3S)-oxolan-3-yl]methyl}pyrazine-2-carboxamide

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).