BioLiP

PDB

BioLiP

PDB CCD ID:

DVC

Number of entries in BioLiP:

Chemical formula:

C7 H15 N O4

InChI:

InChI=1S/C7H15NO4/c1-4-7(10,11)6(2,8)3-5(9)12-4/h4-5,9-11H,3,8H2,1-2H3/t4-,5+,6-/m0/s1

InChIKey:

ATGUYZRYRGIDLC-JKUQZMGJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC1C(C(CC(O1)O)(C)N)(O)O
OpenEye OEToolkits 1.7.0	C[C@H]1C([C@@](C[C@@H](O1)O)(C)N)(O)O
ACDLabs 12.01	OC1OC(C(O)(O)C(N)(C)C1)C
CACTVS 3.370	C[CH]1O[CH](O)C[C](C)(N)C1(O)O
CACTVS 3.370	C[C@@H]1O[C@@H](O)C[C@](C)(N)C1(O)O

Name:

(2R,4S,6S)-4-azanyl-4,6-dimethyl-oxane-2,5,5-triol

ZINC:

ZINC000098208811

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).