BioLiP

PDB

BioLiP

PDB CCD ID:

H7V

Number of entries in BioLiP:

Chemical formula:

C10 H19 N O2

InChI:

InChI=1S/C10H19NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h8-9,11H,2-7H2,1H3,(H,12,13)/t9-/m0/s1

InChIKey:

GBMDYACPQYNUGA-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN[C@@H](CC1CCCCC1)C(O)=O
ACDLabs 12.01	N(C(C(O)=O)CC1CCCCC1)C
OpenEye OEToolkits 2.0.6	CN[C@@H](CC1CCCCC1)C(=O)O
OpenEye OEToolkits 2.0.6	CNC(CC1CCCCC1)C(=O)O
CACTVS 3.385	CN[CH](CC1CCCCC1)C(O)=O

Name:

3-cyclohexyl-N-methyl-L-alanine

ZINC:

ZINC000000403058

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).