BioLiP

PDB

BioLiP

PDB CCD ID:

9VA

Number of entries in BioLiP:

Chemical formula:

C8 H13 N3 O3

InChI:

InChI=1S/C8H13N3O3/c9-7(13)2-1-5-3-10-6(4-12)8(14)11-5/h3,5-6,12H,1-2,4H2,(H2,9,13)(H,11,14)/t5-,6-/m0/s1

InChIKey:

OCHCPOLYCJESTJ-WDSKDSINSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1=N[C@H](C(=O)N[C@H]1CCC(=O)N)CO
ACDLabs 12.01	C1=NC(CO)C(NC1CCC(=O)N)=O
CACTVS 3.385	NC(=O)CC[CH]1NC(=O)[CH](CO)N=C1
CACTVS 3.385	NC(=O)CC[C@@H]1NC(=O)[C@H](CO)N=C1
OpenEye OEToolkits 2.0.6	C1=NC(C(=O)NC1CCC(=O)N)CO

Name:

3-[(2S,5S)-5-(hydroxymethyl)-6-oxo-1,2,5,6-tetrahydropyrazin-2-yl]propanamide

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).