BioLiP

PDB

BioLiP

PDB CCD ID:

6VO

Number of entries in BioLiP:

Chemical formula:

C9 H21 N O2

InChI:

InChI=1S/C9H21NO2/c1-6(2)5-7(10)8(11)9(3,4)12/h6-8,11-12H,5,10H2,1-4H3/t7-,8+/m0/s1

InChIKey:

BLMWTYBDSWORQD-JGVFFNPUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)C[C@@H]([C@H](C(C)(C)O)O)N
CACTVS 3.385	CC(C)C[C@H](N)[C@@H](O)C(C)(C)O
CACTVS 3.385	CC(C)C[CH](N)[CH](O)C(C)(C)O
OpenEye OEToolkits 2.0.7	CC(C)CC(C(C(C)(C)O)O)N

Name:

(3~{R},4~{S})-4-azanyl-2,6-dimethyl-heptane-2,3-diol

ZINC:

ZINC000584904898

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).