BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEP

Number of entries in BioLiP:

Chemical formula:

C12 H17 N3 O3

InChI:

InChI=1S/C12H17N3O3/c13-11-9(16)7-18-10(11)6-14-12(17)15-8-4-2-1-3-5-8/h1-5,9-11,16H,6-7,13H2,(H2,14,15,17)/t9-,10-,11-/m1/s1

InChIKey:

DKTRRSNZKYQBDN-GMTAPVOTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)NCC2C(C(CO2)O)N
CACTVS 3.385	N[C@@H]1[C@@H](O)CO[C@@H]1CNC(=O)Nc2ccccc2
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)NC[C@@H]2[C@@H]([C@H](CO2)O)N
CACTVS 3.385	N[CH]1[CH](O)CO[CH]1CNC(=O)Nc2ccccc2

Name:

1-[[(2~{R},3~{R},4~{R})-3-azanyl-4-oxidanyl-oxolan-2-yl]methyl]-3-phenyl-urea

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).