BioLiP

PDB

BioLiP

PDB CCD ID:

A1JAL

Number of entries in BioLiP:

Chemical formula:

C12 H20 N2 O3

InChI:

InChI=1S/C12H20N2O3/c15-11(9-4-2-1-3-5-9)14-7-6-13-10(8-14)12(16)17/h9-10,13H,1-8H2,(H,16,17)/t10-/m0/s1

InChIKey:

UJKWBDSHPIAPAO-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[C@@H]1CN(CCN1)C(=O)C2CCCCC2
OpenEye OEToolkits 2.0.7	C1CCC(CC1)C(=O)N2CCN[C@@H](C2)C(=O)O
OpenEye OEToolkits 2.0.7	C1CCC(CC1)C(=O)N2CCNC(C2)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CN(CCN1)C(=O)C2CCCCC2

Name:

(2S)-4-cyclohexylcarbonylpiperazine-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).