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BioLiP

PDB CCD ID: A0J
Number of entries in BioLiP: 1
Chemical formula: C20 H19 N3 O
InChI: InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1
InChIKey: PXFSEAGTJRSUCG-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4
CACTVS 3.385Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccccc4)c3c2
CACTVS 3.385Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2
OpenEye OEToolkits 1.7.6CC1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4
Name:3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
ZINC: ZINC000230472474
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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