BioLiP

PDB

BioLiP

PDB CCD ID:

HAC

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O2

InChI:

InChI=1/C9H17NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h7-8H,1-6,10H2,(H,11,12)/t8-/m0/s1/f/h11H

InChIKey:

ORQXBVXKBGUSBA-KMJKUPBBDZ

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(O)C(N)CC1CCCCC1
OpenEye OEToolkits 1.5.0	C1CCC(CC1)CC(C(=O)O)N
CACTVS 3.341	N[CH](CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.5.0	C1CCC(CC1)C[C@@H](C(=O)O)N
CACTVS 3.341	N[C@@H](CC1CCCCC1)C(O)=O

Name:

BETA-CYCLOHEXYL-ALANINE

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).