BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2J

Number of entries in BioLiP:

Chemical formula:

C12 H14 N2 O3

InChI:

InChI=1S/C12H14N2O3/c13-9-6-10(12(16)17)14(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10H,6-7,13H2,(H,16,17)/t9-,10-/m0/s1

InChIKey:

GTODXOQKGULQFP-UWVGGRQHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1C[CH](N(C1)C(=O)c2ccccc2)C(O)=O
CACTVS 3.385	N[C@H]1C[C@H](N(C1)C(=O)c2ccccc2)C(O)=O
ACDLabs 14.52	NC1CC(C(=O)O)N(C1)C(=O)c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)N2C[C@H](C[C@H]2C(=O)O)N
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(=O)N2CC(CC2C(=O)O)N

Name:

(2S,4S)-4-amino-1-benzoylpyrrolidine-2-carbaldehyde

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).