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BioLiP

PDB CCD ID: 2KE
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N5 O5 S
InChI: InChI=1S/C29H33N5O5S/c1-4-38-26-16-21(8-11-25(26)39-18(2)3)27(34-22-9-10-24-20(15-22)12-13-32-28(24)30)29(35)33-17-19-6-5-7-23(14-19)40(31,36)37/h5-16,18,27,34H,4,17H2,1-3H3,(H2,30,32)(H,33,35)(H2,31,36,37)/t27-/m1/s1
InChIKey: SPHDBMSKHYVTNQ-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[C@@H](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
CACTVS 3.385CCOc1cc(ccc1OC(C)C)[CH](Nc2ccc3c(N)nccc3c2)C(=O)NCc4cccc(c4)[S](N)(=O)=O
ACDLabs 12.01O=S(=O)(N)c1cccc(c1)CNC(=O)C(c2ccc(OC(C)C)c(OCC)c2)Nc4cc3ccnc(c3cc4)N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)C(C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N
OpenEye OEToolkits 1.7.6CCOc1cc(ccc1OC(C)C)[C@H](C(=O)NCc2cccc(c2)S(=O)(=O)N)Nc3ccc4c(c3)ccnc4N
Name:(2R)-2-[(1-aminoisoquinolin-6-yl)amino]-2-[3-ethoxy-4-(propan-2-yloxy)phenyl]-N-(3-sulfamoylbenzyl)ethanamide
ZINC: ZINC000059374570
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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