BioLiP

PDB

BioLiP

PDB CCD ID:

A1JEI

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O4

InChI:

InChI=1S/C15H22N2O4/c18-9-8-12-6-7-13(19)14(21-12)10-16-15(20)17-11-4-2-1-3-5-11/h1-5,12-14,18-19H,6-10H2,(H2,16,17,20)/t12-,13+,14?/m1/s1

InChIKey:

POOIMVMZLXGVND-AMIUJLCOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OCC[CH]1CC[CH](O)[CH](CNC(=O)Nc2ccccc2)O1
CACTVS 3.385	OCC[C@@H]1CC[C@H](O)[C@@H](CNC(=O)Nc2ccccc2)O1
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)NCC2C(CCC(O2)CCO)O
OpenEye OEToolkits 2.0.7	c1ccc(cc1)NC(=O)NC[C@@H]2[C@H](CC[C@H](O2)CCO)O

Name:

1-[[(2~{R},3~{S},6~{S})-6-(2-hydroxyethyl)-3-oxidanyl-oxan-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).