BioLiP

PDB

BioLiP

PDB CCD ID:

U3X

Number of entries in BioLiP:

Chemical formula:

C16 H24 N2 O2

InChI:

InChI=1S/C16H24N2O2/c17-15(16(19)20)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h6-9,13,15,18H,1-5,10-11,17H2,(H,19,20)/t15-/m0/s1

InChIKey:

NUIBFAHQOJEDAX-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O
ACDLabs 12.01	O=C(O)C(N)Cc2ccc(NCC1CCCCC1)cc2
OpenEye OEToolkits 1.7.6	c1cc(ccc1C[C@@H](C(=O)O)N)NCC2CCCCC2
CACTVS 3.370	N[C@@H](Cc1ccc(NCC2CCCCC2)cc1)C(O)=O
OpenEye OEToolkits 1.7.6	c1cc(ccc1CC(C(=O)O)N)NCC2CCCCC2

Name:

4-[(cyclohexylmethyl)amino]-L-phenylalanine

ZINC:

ZINC000098209484

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).