BioLiP

PDB

BioLiP

PDB CCD ID:

A1I4F

Number of entries in BioLiP:

Chemical formula:

C12 H13 Cl N2 O3

InChI:

InChI=1S/C12H13ClN2O3/c13-9-3-1-2-8(6-9)11(16)15-5-4-14-10(7-15)12(17)18/h1-3,6,10,14H,4-5,7H2,(H,17,18)/t10-/m0/s1

InChIKey:

ACJNBPKJQDFZRX-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH]1CN(CCN1)C(=O)c2cccc(Cl)c2
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C(=O)N2CCNC(C2)C(=O)O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)Cl)C(=O)N2CCN[C@@H](C2)C(=O)O
CACTVS 3.385	OC(=O)[C@@H]1CN(CCN1)C(=O)c2cccc(Cl)c2

Name:

(2S)-4-(3-chlorophenyl)carbonylpiperazine-2-carboxylic acid

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).