BioLiP

PDB

BioLiP

PDB CCD ID:

7TK

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O3

InChI:

InChI=1S/C8H14N2O3/c9-6(5-7(11)12)8(13)10-3-1-2-4-10/h6H,1-5,9H2,(H,11,12)/t6-/m0/s1

InChIKey:

MGJPXVYXTDEHEJ-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH](CC(O)=O)C(=O)N1CCCC1
OpenEye OEToolkits 2.0.7	C1CCN(C1)C(=O)C(CC(=O)O)N
OpenEye OEToolkits 2.0.7	C1CCN(C1)C(=O)[C@H](CC(=O)O)N
CACTVS 3.385	N[C@@H](CC(O)=O)C(=O)N1CCCC1

Name:

(3S)-3-azanyl-4-oxidanylidene-4-pyrrolidin-1-yl-butanoic acid

ChEMBL:

CHEMBL499101

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).