BioLiP

PDB

BioLiP

PDB CCD ID:

QKP

Number of entries in BioLiP:

Chemical formula:

C27 H34 N2 O6

InChI:

InChI=1S/C27H34N2O6/c1-17-10-19(23-14-22(31)26-24(33-5)12-21(32-4)13-25(26)35-23)11-18(2)27(17)34-16-20(30)15-29-8-6-28(3)7-9-29/h10-14,20,30H,6-9,15-16H2,1-5H3/t20-/m1/s1

InChIKey:

UDPXIEUTIPNLKC-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[CH](O)CN4CCN(C)CC4)c(C)c3
ACDLabs 12.01	c2(OCC(CN1CCN(CC1)C)O)c(cc(cc2C)C3=CC(c4c(cc(cc4O3)OC)OC)=O)C
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OC[C@@H](CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3
CACTVS 3.385	COc1cc(OC)c2C(=O)C=C(Oc2c1)c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1OCC(CN2CCN(CC2)C)O)C)C3=CC(=O)c4c(cc(cc4OC)OC)O3

Name:

2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one

ChEMBL:

CHEMBL4557050

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).