BioLiP

PDB

BioLiP

PDB CCD ID:

CPV

Number of entries in BioLiP:

Chemical formula:

C15 H29 N O3

InChI:

InChI=1S/C15H29NO3/c1-10(2)12(15(18)19)9-14(17)13(16)8-11-6-4-3-5-7-11/h10-14,17H,3-9,16H2,1-2H3,(H,18,19)/t12-,13-,14-/m0/s1

InChIKey:

SRFUYEFGHOTBHV-IHRRRGAJSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CC(C)[CH](C[CH](O)[CH](N)CC1CCCCC1)C(O)=O
ACDLabs 12.01	O=C(O)C(C(C)C)CC(O)C(N)CC1CCCCC1
CACTVS 3.370	CC(C)[C@H](C[C@H](O)[C@@H](N)CC1CCCCC1)C(O)=O
OpenEye OEToolkits 1.7.0	CC(C)[C@H](C[C@@H]([C@H](CC1CCCCC1)N)O)C(=O)O
OpenEye OEToolkits 1.7.0	CC(C)C(CC(C(CC1CCCCC1)N)O)C(=O)O

Name:

5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOPROPYL-HEXANOIC ACID;
(2S,4S,5S)-5-amino-6-cyclohexyl-4-hydroxy-2-(1-methylethyl)hexanoic acid

DrugBank:

DB07581

ZINC:

ZINC000033821259

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).