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BioLiP

PDB CCD ID: 1OK
Number of entries in BioLiP: 1
Chemical formula: C28 H30 N4 O5 S
InChI: InChI=1S/C28H30N4O5S/c1-4-36-25-17-20(10-13-24(25)37-18(2)3)26(28(33)32-38(34,35)22-8-6-5-7-9-22)31-21-11-12-23-19(16-21)14-15-30-27(23)29/h5-18,26,31H,4H2,1-3H3,(H2,29,30)(H,32,33)/t26-/m1/s1
InChIKey: ICZUITMFGXCICW-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NS(=O)(=O)c2ccccc2)Nc3ccc4c(c3)ccnc4N
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
CACTVS 3.370CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)N[S](=O)(=O)c4ccccc4
ACDLabs 12.01O=S(=O)(c1ccccc1)NC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(phenylsulfonyl)ethanamide
ChEMBL: CHEMBL2431595
ZINC: ZINC000096284562
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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