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BioLiP

PDB CCD ID: 2KF
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N4 O5 S
InChI: InChI=1S/C32H38N4O5S/c1-6-40-28-18-23(11-14-27(28)41-20(2)3)30(36-25-12-13-26-22(17-25)15-16-34-31(26)33)32(37)35-19-24-9-7-8-10-29(24)42(38,39)21(4)5/h7-18,20-21,30,36H,6,19H2,1-5H3,(H2,33,34)(H,35,37)/t30-/m1/s1
InChIKey: QHJUWQXHNUKLAP-SSEXGKCCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2ccccc2S(=O)(=O)C(C)C)Nc3ccc4c(c3)ccnc4N
ACDLabs 12.01O=S(=O)(c1ccccc1CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N)C(C)C
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4ccccc4[S](=O)(=O)C(C)C
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-[2-(propan-2-ylsulfonyl)benzyl]ethanamide
ZINC: ZINC000098208188
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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