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BioLiP

PDB CCD ID: X2K
Number of entries in BioLiP: 1
Chemical formula: C15 H15 N3 O
InChI: InChI=1S/C15H15N3O/c1-8-5-9(2)17-14(8)7-12-11-6-10(16)3-4-13(11)18-15(12)19/h3-7,17H,16H2,1-2H3,(H,18,19)/b12-7-
InChIKey: XYONNOXYJMPBMA-GHXNOFRVSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C
CACTVS 3.352Cc1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1
CACTVS 3.352Cc1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C
OpenEye OEToolkits 1.6.1Cc1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C
Name:(3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
ChEMBL: CHEMBL597181
ZINC: ZINC000045364366
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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