BioLiP

PDB

BioLiP

PDB CCD ID:

M6W

Number of entries in BioLiP:

Chemical formula:

C6 H12 N2 O

InChI:

InChI=1S/C6H12N2O/c1-7-6(9)5-2-3-8-4-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1

InChIKey:

BVOWXWSHDIGNRE-YFKPBYRVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)C1CCNC1
CACTVS 3.385	CNC(=O)[CH]1CCNC1
CACTVS 3.385 OpenEye OEToolkits 2.0.7	CNC(=O)[C@H]1CCNC1

Name:

(3~{S})-~{N}-methylpyrrolidine-3-carboxamide

ZINC:

ZINC000019686046

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).