BioLiP

PDB

BioLiP

PDB CCD ID:

E5R

Number of entries in BioLiP:

Chemical formula:

C16 H21 N O4

InChI:

InChI=1S/C16H21NO4/c1-10-3-2-4-17(8-10)9-13-6-11-5-12(18)7-14(19)15(11)16(20)21-13/h5,7,10,13,18-19H,2-4,6,8-9H2,1H3/t10-,13-/m1/s1

InChIKey:

ZNIKUZOBPQNYBK-ZWNOBZJWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.7	CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385	C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
CACTVS 3.385	C[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2

Name:

(3R)-3-[[(3R)-3-methylpiperidin-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).