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BioLiP

PDB CCD ID: X2M
Number of entries in BioLiP: 2
Chemical formula: C15 H14 N2 O
InChI: InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-
InChIKey: WUWDLXZGHZSWQZ-WQLSENKSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3ccccc3NC2=O)C
CACTVS 3.352Cc1[nH]c(\C=C2/C(=O)Nc3ccccc23)c(C)c1
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccccc23)c(C)c1
ACDLabs 10.04O=C2C(\c1ccccc1N2)=C/c3c(cc(n3)C)C
Name:(3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
ChEMBL: CHEMBL276711
DrugBank: DB06436
ZINC: ZINC000012410091
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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