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BioLiP

PDB CCD ID: RQ6
Number of entries in BioLiP: 1
Chemical formula: C22 H18 Cl F N4 O3
InChI: InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-7-13(23)2-4-16(17)22(28)31)21(30)27-19-9-26-8-12-6-14(24)3-5-15(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1
InChIKey: VVKKILAVDZOKCI-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)CN1CC(c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
OpenEye OEToolkits 2.0.7CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F
CACTVS 3.385CNC(=O)CN1C[C@@H](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
ACDLabs 12.01Fc1ccc2c(c1)cncc2NC(=O)C1CN(CC(=O)NC)C(=O)c2ccc(Cl)cc21
CACTVS 3.385CNC(=O)CN1C[CH](C(=O)Nc2cncc3cc(F)ccc23)c4cc(Cl)ccc4C1=O
Name:(4S)-6-chloro-N-(7-fluoroisoquinolin-4-yl)-2-[2-(methylamino)-2-oxoethyl]-1-oxo-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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