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BioLiP

PDB CCD ID: E5R
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.7CC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385C[C@@H]1CCCN(C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2
CACTVS 3.385C[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, Peter L 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).

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