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BioLiP

PDB CCD ID: X4Z
Number of entries in BioLiP: 0
Chemical formula: C25 H28 N8 O S
InChI: InChI=1S/C25H28N8OS/c1-15-26-18-11-12-35-20(18)23(27-15)29-22-17-13-33(25(2,3)21(17)30-31-22)24(34)28-19(14-32(4)5)16-9-7-6-8-10-16/h6-12,19H,13-14H2,1-5H3,(H,28,34)/b29-22+/t19-/m1/s1
InChIKey: JTNVXNKEXQGDNF-SQQMWKICSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC(CN(C)C)c5ccccc5)(C)C)N=N3
OpenEye OEToolkits 1.6.1Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5ccccc5)(C)C)N=N3
CACTVS 3.352CN(C)C[CH](NC(=O)N1CC2=C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5ccccc5
CACTVS 3.352CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5ccccc5
ACDLabs 10.04O=C(NC(c1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c3scc2)C)C=4C5)(C)C
Name:(3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE;
PF-0375830
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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