BioLiP

PDB

BioLiP

PDB CCD ID:

GYZ

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O6

InChI:

InChI=1S/C13H16N2O6/c1-7-9(16)10(17)11(18)12(20-7)15-21-13(19)14-8-5-3-2-4-6-8/h2-7,9-11,16-18H,1H3,(H,14,19)/b15-12-/t7-,9+,10+,11-/m0/s1

InChIKey:

PUWMVMHIUFKDRR-SLDBRONRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1C(C(C(C(=NOC(=O)Nc2ccccc2)O1)O)O)O
OpenEye OEToolkits 2.0.6	C[C@H]1[C@H]([C@H]([C@@H](/C(=N/OC(=O)Nc2ccccc2)/O1)O)O)O
CACTVS 3.385	C[CH]1OC(=NOC(=O)Nc2ccccc2)[CH](O)[CH](O)[CH]1O
CACTVS 3.385	C[C@@H]1OC(=N\OC(=O)Nc2ccccc2)/[C@@H](O)[C@H](O)[C@@H]1O

Name:

[(~{Z})-[(3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-ylidene]amino] ~{N}-phenylcarbamate

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).