BioLiP

PDB

BioLiP

PDB CCD ID:

S7H

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O6

InChI:

InChI=1S/C12H17N3O6/c1-7(16)2-13-10(17)14(3-8-5-20-8)12(19)15(11(13)18)4-9-6-21-9/h7-9,16H,2-6H2,1H3/t7-,8-,9+/m1/s1

InChIKey:

MRWWCVUTOFNJLM-HLTSFMKQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H](CN1C(=O)N(C(=O)N(C1=O)C[C@@H]2CO2)C[C@H]3CO3)O
CACTVS 3.385	C[CH](O)CN1C(=O)N(C[CH]2CO2)C(=O)N(C[CH]3CO3)C1=O
CACTVS 3.385	C[C@@H](O)CN1C(=O)N(C[C@H]2CO2)C(=O)N(C[C@@H]3CO3)C1=O
OpenEye OEToolkits 2.0.7	CC(CN1C(=O)N(C(=O)N(C1=O)CC2CO2)CC3CO3)O

Name:

1-[(2~{R})-2-oxidanylpropyl]-3-[[(2~{R})-oxiran-2-yl]methyl]-5-[[(2~{S})-oxiran-2-yl]methyl]-1,3,5-triazinane-2,4,6-trione

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).