BioLiP

PDB

BioLiP

PDB CCD ID:

E5C

Number of entries in BioLiP:

Chemical formula:

C17 H23 N O4

InChI:

InChI=1S/C17H23NO4/c1-2-11-4-3-5-18(9-11)10-14-7-12-6-13(19)8-15(20)16(12)17(21)22-14/h6,8,11,14,19-20H,2-5,7,9-10H2,1H3/t11-,14+/m0/s1

InChIKey:

PVQQYHLNENIZDV-SMDDNHRTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.7	CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385	CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
CACTVS 3.385	CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2

Name:

(3R)-3-[[(3S)-3-ethylpiperidin-1-yl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-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).