BioLiP

PDB

BioLiP

PDB CCD ID:

A1JE9

Number of entries in BioLiP:

Chemical formula:

C13 H16 N2 O4

InChI:

InChI=1S/C13H16N2O4/c14-9-6-17-12-10(7-18-11(9)12)19-13(16)15-8-4-2-1-3-5-8/h1-5,9-12H,6-7,14H2,(H,15,16)/t9-,10+,11+,12?/m0/s1

InChIKey:

KCHJVZDXMMIWQG-YZTHKRDXSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[C@H]1CO[C@H]2[C@H](CO[C@H]12)OC(=O)Nc3ccccc3
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)OC2COC3C2OCC3N
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3N
CACTVS 3.385	N[CH]1CO[CH]2[CH](CO[CH]12)OC(=O)Nc3ccccc3

Name:

[(3~{S},3~{a}~{R},6~{R},6~{a}~{S})-3-azanyl-2,3,3~{a},5,6,6~{a}-hexahydrofuro[3,2-b]furan-6-yl] ~{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).