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BioLiP

PDB CCD ID: D4X
Number of entries in BioLiP: 2
Chemical formula: C17 H23 N O3
InChI: InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
InChIKey: YKYWGEWGZHSEGR-GVXVVHGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(cc(c3C(=O)N2)O)O
CACTVS 3.385C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
OpenEye OEToolkits 2.0.7CC1CCCC(C1)CC2Cc3cc(cc(c3C(=O)N2)O)O
CACTVS 3.385C[C@H]1CCC[C@@H](C1)C[C@H]2Cc3cc(O)cc(O)c3C(=O)N2
Name:(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-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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