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BioLiP

PDB CCD ID: TJW
Number of entries in BioLiP: 1
Chemical formula: C34 H45 N7 O5 S
InChI: InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1
InChIKey: GODYJVJUBKYVOU-FIBWVYCGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[S](=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCCC(C1)NC(=O)C(CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5
CACTVS 3.385C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
OpenEye OEToolkits 2.0.7CS(=O)(=O)N1CCC[C@@H](C1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)c3ccc(cc3)CNC(=O)c4cnn(c4N)c5ccccc5
Name:5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide;
5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide;
inhibitor SR159
ChEMBL: CHEMBL5081039
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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