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BioLiP

PDB CCD ID: D91
Number of entries in BioLiP: 1
Chemical formula: C26 H27 Cl N6 O3 S
InChI: InChI=1S/C26H27ClN6O3S/c1-17(2)11-22-16-32(37(35,36)24-13-19-12-21(27)3-4-23(19)31-24)9-10-33(22)26(34)25-29-14-20(15-30-25)18-5-7-28-8-6-18/h3-8,12-15,17,22,31H,9-11,16H2,1-2H3/t22-/m1/s1
InChIKey: JUUFKVAFKAKWRV-JOCHJYFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
CACTVS 3.341CC(C)C[CH]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
ACDLabs 10.04O=S(=O)(c2cc1cc(Cl)ccc1n2)N5CCN(C(=O)c4ncc(c3ccncc3)cn4)C(CC(C)C)C5
OpenEye OEToolkits 1.5.0CC(C)C[C@@H]1C[N@](CCN1C(=O)c2ncc(cn2)c3ccncc3)S(=O)(=O)c4cc5cc(ccc5[nH]4)Cl
CACTVS 3.341CC(C)C[C@@H]1CN(CCN1C(=O)c2ncc(cn2)c3ccncc3)[S](=O)(=O)c4[nH]c5ccc(Cl)cc5c4
Name:5-CHLORO-2-({3-ISOBUTYL-4-[(5-PYRIDIN-4-YLPYRIMIDIN-2-YL)CARBONYL]PIPERAZIN-1-YL}SULFONYL)-1H-INDOLE;
4-[(5-CHLOROINDOL-2-YL)SULFONYL]-2-(2-METHYLPROPYL)-1-[[5-(PYRIDIN-4-YL)PYRIMIDIN-2-YL]CARBONYL]PIPERAZINE
DrugBank: DB04673
ZINC: ZINC000039691358
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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