BioLiP

PDB

BioLiP

PDB CCD ID:

AHS

Number of entries in BioLiP:

Chemical formula:

C15 H30 N2 O3

InChI:

InChI=1S/C15H30N2O3/c1-11(2)9-17(15(19)20)10-14(18)13(16)8-12-6-4-3-5-7-12/h11-14,18H,3-10,16H2,1-2H3,(H,19,20)/t13-,14-/m0/s1

InChIKey:

AXBVZKHUXGSFMA-KBPBESRZSA-N

SMILES:

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

Name:

(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTYL)-ISOBUTYL-CARBAMIC ACID

ZINC:

ZINC000034930457

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).