BioLiP

PDB

BioLiP

PDB CCD ID:

UQZ

Number of entries in BioLiP:

Chemical formula:

C22 H24 N2 O5

InChI:

InChI=1S/C22H24N2O5/c1-3-10-24(20(26)4-2)21(16-6-5-7-17(25)12-16)22(27)23-13-15-8-9-18-19(11-15)29-14-28-18/h4-9,11-12,21,25H,2-3,10,13-14H2,1H3,(H,23,27)/t21-/m0/s1

InChIKey:

BMXUYKHPBOFWRQ-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCN([C@@H](c1cccc(c1)O)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C=C
CACTVS 3.385	CCCN([C@H](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C
OpenEye OEToolkits 2.0.7	CCCN(C(c1cccc(c1)O)C(=O)NCc2ccc3c(c2)OCO3)C(=O)C=C
CACTVS 3.385	CCCN([CH](C(=O)NCc1ccc2OCOc2c1)c3cccc(O)c3)C(=O)C=C

Name:

~{N}-[(1~{S})-2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-hydroxyphenyl)-2-oxidanylidene-ethyl]-~{N}-propyl-prop-2-enamide

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).