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BioLiP

PDB CCD ID: QHC
Number of entries in BioLiP: 10
Chemical formula: C18 H18 Cl F N2 O
InChI: InChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1
InChIKey: BTXHAHICPWSTRI-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F
OpenEye OEToolkits 1.9.2CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385CCC(=O)N[C@@H]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
OpenEye OEToolkits 1.9.2CCC(=O)NC1CCCc2c1cncc2c3ccc(c(c3)F)Cl
CACTVS 3.385CCC(=O)N[CH]1CCCc2c1cncc2c3ccc(Cl)c(F)c3
Name:N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
ZINC: ZINC000205717139
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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