BioLiP

PDB

BioLiP

PDB CCD ID:

79I

Number of entries in BioLiP:

Chemical formula:

C7 H13 N3 O

InChI:

InChI=1S/C7H13N3O/c8-4-6(9)3-5-1-2-10-7(5)11/h4-6,8H,1-3,9H2,(H,10,11)/b8-4+/t5-,6-/m0/s1

InChIKey:

OHRRKDZXFJDVKI-PYLJCTLUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](C[CH]1CCNC1=O)C=N
OpenEye OEToolkits 2.0.7	[H]/N=C/[C@H](C[C@@H]1CCNC1=O)N
OpenEye OEToolkits 2.0.7	C1CNC(=O)C1CC(C=N)N
CACTVS 3.385	N[C@@H](C[C@@H]1CCNC1=O)C=N

Name:

3-[(2S)-2-azanyl-3-azanylidene-propyl]pyrrolidin-2-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).