BioLiP

PDB

BioLiP

PDB CCD ID:

3RK

Number of entries in BioLiP:

Chemical formula:

C6 H13 N O4

InChI:

InChI=1S/C6H13NO4/c8-3-1-7-2-4(9)6(11)5(3)10/h3-11H,1-2H2/t3-,4-,5+,6+/m0/s1

InChIKey:

MRFFNLOQLBWKPJ-UNTFVMJOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C1[C@@H]([C@H]([C@@H]([C@H](CN1)O)O)O)O
CACTVS 3.370	O[CH]1CNC[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	OC1C(O)C(O)CNCC1O
OpenEye OEToolkits 1.7.0	C1C(C(C(C(CN1)O)O)O)O
CACTVS 3.370	O[C@H]1CNC[C@H](O)[C@@H](O)[C@@H]1O

Name:

(3S,4R,5R,6S)-azepane-3,4,5,6-tetrol

ChEMBL:

CHEMBL13922

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).