BioLiP

PDB

BioLiP

PDB CCD ID:

9ZW

Number of entries in BioLiP:

Chemical formula:

C23 H25 N O4

InChI:

InChI=1S/C23H25NO4/c1-16-20-9-8-19(27-17(2)18-6-4-3-5-7-18)14-22(20)28-23(25)21(16)15-24-10-12-26-13-11-24/h3-9,14,17H,10-13,15H2,1-2H3/t17-/m1/s1

InChIKey:

NMSLWOPGBCQVKO-QGZVFWFLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3)CN4CCOCC4
CACTVS 3.385	C[CH](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
CACTVS 3.385	C[C@@H](Oc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOCC4

Name:

4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one

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).