BioLiP

PDB

BioLiP

PDB CCD ID:

CAL

Number of entries in BioLiP:

Chemical formula:

C16 H31 N O3

InChI:

InChI=1S/C16H31NO3/c1-11(2)8-13(16(19)20)10-15(18)14(17)9-12-6-4-3-5-7-12/h11-15,18H,3-10,17H2,1-2H3,(H,19,20)/t13-,14+,15+/m1/s1

InChIKey:

INCRGCAIRMMQQJ-ILXRZTDVSA-N

SMILES:

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

Name:

5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISOBUTYL-HEXANOIC ACID

DrugBank:

DB07542

ZINC:

ZINC000033626079

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).