BioLiP

PDB

BioLiP

PDB CCD ID:

11Q

Number of entries in BioLiP:

Chemical formula:

C12 H21 N O2

InChI:

InChI=1S/C12H21NO2/c14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h10-11H,1-9H2,(H,14,15)/t11-/m0/s1

InChIKey:

XRYRJXQJSTWFDB-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C2N(CC1CCCCC1)CCC2
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CN2CCCC2C(=O)O
OpenEye OEToolkits 1.7.6	C1CCC(CC1)CN2CCC[C@H]2C(=O)O
CACTVS 3.370	OC(=O)[C@@H]1CCCN1CC2CCCCC2
CACTVS 3.370	OC(=O)[CH]1CCCN1CC2CCCCC2

Name:

1-(cyclohexylmethyl)-L-proline

ZINC:

ZINC000008699068

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).