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BioLiP

PDB CCD ID: 8OJ
Number of entries in BioLiP: 2
Chemical formula: C25 H28 N4 O4 S
InChI: InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1
InChIKey: AHTVZGHNJWEFAC-NRFANRHFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
OpenEye OEToolkits 2.0.6CC(C)[C@@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
CACTVS 3.385CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
CACTVS 3.385CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
ACDLabs 12.01CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O
Name:(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
ChEMBL: CHEMBL4069824
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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