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BioLiP

PDB CCD ID: E5C
Number of entries in BioLiP: 2
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@H]1CCCN(C1)C[C@H]2Cc3cc(cc(c3C(=O)O2)O)O
OpenEye OEToolkits 2.0.7CCC1CCCN(C1)CC2Cc3cc(cc(c3C(=O)O2)O)O
CACTVS 3.385CC[CH]1CCCN(C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
CACTVS 3.385CC[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, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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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