BioLiP

PDB

BioLiP

PDB CCD ID:

5IH

Number of entries in BioLiP:

Chemical formula:

C17 H21 N O3

InChI:

InChI=1S/C17H21NO3/c1-11-12(2)17(19)21-16-8-14(5-6-15(11)16)20-10-13-4-3-7-18-9-13/h5-6,8,13,18H,3-4,7,9-10H2,1-2H3/t13-/m0/s1

InChIKey:

YHENGJCSDIHDOJ-ZDUSSCGKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=C(C)c2ccc(OC[C@H]3CCCNC3)cc2OC1=O
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OCC3CCCNC3)C
OpenEye OEToolkits 2.0.7	CC1=C(C(=O)Oc2c1ccc(c2)OC[C@H]3CCCNC3)C
CACTVS 3.385	CC1=C(C)c2ccc(OC[CH]3CCCNC3)cc2OC1=O

Name:

3,4-dimethyl-7-[[(3~{S})-piperidin-3-yl]methoxy]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).