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BioLiP

PDB CCD ID: RGQ
Number of entries in BioLiP: 2
Chemical formula: C22 H20 Cl F N4 O2
InChI: InChI=1S/C22H20ClFN4O2/c1-25-21(29)12-28-10-13-2-3-15(23)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-16(24)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/t19-/m1/s1
InChIKey: HSFVRLOBMRHDCQ-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2C(C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl
CACTVS 3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
OpenEye OEToolkits 2.0.7CNC(=O)CN1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl
CACTVS 3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1
ACDLabs 12.01Fc1ccc2c(c1)cncc2NC(=O)C1CN(Cc2ccc(Cl)cc21)CC(=O)NC
Name:(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
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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