BioLiP

PDB

BioLiP

PDB CCD ID:

04D

Number of entries in BioLiP:

Chemical formula:

C9 H21 N O2

InChI:

InChI=1S/C9H21NO2/c1-6(2)4-8(10)9(12)7(3)5-11/h6-9,11-12H,4-5,10H2,1-3H3/t7-,8+,9-/m1/s1

InChIKey:

GUNDRKRTYHTHOS-HRDYMLBCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)CC(C(C(C)CO)O)N
CACTVS 3.370	CC(C)C[CH](N)[CH](O)[CH](C)CO
CACTVS 3.370	CC(C)C[C@H](N)[C@H](O)[C@H](C)CO
OpenEye OEToolkits 1.7.6	C[C@H](CO)[C@H]([C@H](CC(C)C)N)O
ACDLabs 12.01	OCC(C(O)C(N)CC(C)C)C

Name:

(2R,3R,4S)-4-amino-2,6-dimethylheptane-1,3-diol

ZINC:

ZINC000098207760

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).