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BioLiP

PDB CCD ID: 3QC
Number of entries in BioLiP: 2
Chemical formula: C20 H24 N2 O2
InChI: InChI=1S/C20H24N2O2/c1-13-8-9-17-18(14(13)2)11-22(20(24)21(3)4)12-19(17)15-6-5-7-16(23)10-15/h5-10,19,23H,11-12H2,1-4H3/t19-/m1/s1
InChIKey: HPVCRUIDFODATB-LJQANCHMSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N(C)C)N3Cc1c(ccc(c1C)C)C(c2cccc(O)c2)C3
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(CC2c3cccc(c3)O)C(=O)N(C)C
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1C)CN(C[C@@H]2c3cccc(c3)O)C(=O)N(C)C
CACTVS 3.341CN(C)C(=O)N1C[CH](c2cccc(O)c2)c3ccc(C)c(C)c3C1
CACTVS 3.341CN(C)C(=O)N1C[C@H](c2cccc(O)c2)c3ccc(C)c(C)c3C1
Name:(4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4-DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE
ChEMBL: CHEMBL205786
DrugBank: DB07064
ZINC: ZINC000013986710
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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