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BioLiP

PDB CCD ID: RQF
Number of entries in BioLiP: 1
Chemical formula: C24 H22 Cl F N4 O3
InChI: InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1
InChIKey: GHTWIRSPUGHMTO-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
OpenEye OEToolkits 2.0.7CCCNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
OpenEye OEToolkits 2.0.7CCCNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
ACDLabs 12.01Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NCCC)C(=O)c2ccc(Cl)cc21
CACTVS 3.385CCCNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
Name:(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-1-oxo-2-[2-oxo-2-(propylamino)ethyl]-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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