BioLiP

PDB

BioLiP

PDB CCD ID:

H6B

Number of entries in BioLiP:

Chemical formula:

C8 H13 N O5

InChI:

InChI=1S/C8H13NO5/c1-9-3-2(8(13)14)5(10)7(12)6(11)4(3)9/h2-7,10-12H,1H3,(H,13,14)/t2-,3-,4-,5-,6+,7+,9+/m1/s1

InChIKey:

UUIBNQLYUYNUOZ-FKAYCGLJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CN1[C@H]2[C@@H]1[C@@H]([C@H]([C@@H]([C@@H]2C(=O)O)O)O)O
OpenEye OEToolkits 2.0.6	CN1C2C1C(C(C(C2C(=O)O)O)O)O
CACTVS 3.385	CN1[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H]([C@@H]12)C(O)=O
CACTVS 3.385	CN1[CH]2[CH](O)[CH](O)[CH](O)[CH]([CH]12)C(O)=O

Name:

(1~{R},2~{R},3~{R},4~{S},5~{S},6~{R})-7-methyl-3,4,5-tris(oxidanyl)-7-azabicyclo[4.1.0]heptane-2-carboxylic acid

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).