BioLiP

PDB

BioLiP

PDB CCD ID:

CAV

Number of entries in BioLiP:

Chemical formula:

C15 H29 N O4

InChI:

InChI=1S/C15H29NO4/c1-9(2)12(15(19)20)14(18)13(17)11(16)8-10-6-4-3-5-7-10/h9-14,17-18H,3-8,16H2,1-2H3,(H,19,20)/t11-,12+,13+,14+/m0/s1

InChIKey:

VCIPTNRIUQKMFQ-REWJHTLYSA-N

SMILES:

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

Name:

5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2-ISOPROPYL-HEXANOIC ACID

ZINC:

ZINC000033821245

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).