BioLiP

PDB

BioLiP

PDB CCD ID:

PJE

Number of entries in BioLiP:

Chemical formula:

C9 H14 N2 O3

InChI:

InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1

InChIKey:

DGQBDXFRBIXHDR-FJZRIBRESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@@H](C[C@@H]1CCNC1=O)/C=C/C(O)=O
CACTVS 3.385	N[CH](C[CH]1CCNC1=O)C=CC(O)=O
OpenEye OEToolkits 1.7.6	C1CNC(=O)C1CC(C=CC(=O)O)N
OpenEye OEToolkits 1.7.6	C1CNC(=O)[C@@H]1C[C@@H](/C=C/C(=O)O)N

Name:

(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid

ZINC:

ZINC000146379090

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).