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BioLiP

PDB CCD ID: D90
Number of entries in BioLiP: 1
Chemical formula: C23 H20 Cl N5 O2 S
InChI: InChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKey: HLZHKMHNSZRIOD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
ACDLabs 12.01Clc1cc2cc(nc2cc1)C(=O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C
CACTVS 3.370CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4
OpenEye OEToolkits 1.7.0C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
Name:N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
ChEMBL: CHEMBL1761615
ZINC: ZINC000071329918
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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