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BioLiP Library

PDB CCD ID: 92C
Number of entries in BioLiP: 1
Chemical formula: C13 H10 Cl N3 O
InChI: InChI=1S/C13H10ClN3O/c1-17-7-8(6-15-17)4-11-10-5-9(14)2-3-12(10)16-13(11)18/h2-7H,1H3,(H,16,18)/b11-4-
InChIKey: XTIZRVLWRIWWNV-WCIBSUBMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(cn1)C=C2C(=O)Nc3ccc(Cl)cc23
CACTVS 3.385Cn1cc(cn1)/C=C/2C(=O)Nc3ccc(Cl)cc/23
OpenEye OEToolkits 2.0.6Cn1cc(cn1)/C=C\2/c3cc(ccc3NC2=O)Cl
ACDLabs 12.01c32\C(=C\c1cnn(C)c1)C(Nc2ccc(c3)Cl)=O
OpenEye OEToolkits 2.0.6Cn1cc(cn1)C=C2c3cc(ccc3NC2=O)Cl
Name:(3Z)-5-chloro-3-[(1-methyl-1H-pyrazol-4-yl)methylidene]-1,3-dihydro-2H-indol-2-one
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)(download the PDF file).
  • 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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