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BioLiP

PDB CCD ID: 0E0
Number of entries in BioLiP: 2
Chemical formula: C16 H19 N O3
InChI: InChI=1S/C16H19NO3/c1-16(2,9-18)14-7-13-12(8-20-14)10-5-3-4-6-11(10)15(19)17-13/h3-6,14,18H,7-9H2,1-2H3,(H,17,19)/t14-/m1/s1
InChIKey: PZJOZWXZBQXTLD-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370
OpenEye OEToolkits 1.7.6		CC(C)(CO)[C@H]1CC2=C(CO1)c3ccccc3C(=O)N2
CACTVS 3.370CC(C)(CO)[CH]1CC2=C(CO1)c3ccccc3C(=O)N2
OpenEye OEToolkits 1.7.6CC(C)(CO)C1CC2=C(CO1)c3ccccc3C(=O)N2
ACDLabs 12.01O=C2c1c(cccc1)C3=C(N2)CC(OC3)C(C)(C)CO
Name:(3R)-3-(1-hydroxy-2-methylpropan-2-yl)-1,3,4,5-tetrahydro-6H-pyrano[4,3-c]isoquinolin-6-one
ZINC: ZINC000210434692
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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