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BioLiP

PDB CCD ID: 2A8
Number of entries in BioLiP: 1
Chemical formula: C21 H18 N2 O
InChI: InChI=1S/C21H18N2O/c22-19-7-3-4-8-20(19)23-16-11-12-18-15(13-16)10-9-14-5-1-2-6-17(14)21(18)24/h1-8,11-13,23H,9-10,22H2
InChIKey: VMANCBCSTYKPPA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C3c2c(cc(Nc1ccccc1N)cc2)CCc4c3cccc4
CACTVS 3.385Nc1ccccc1Nc2ccc3C(=O)c4ccccc4CCc3c2
OpenEye OEToolkits 1.9.2c1ccc2c(c1)CCc3cc(ccc3C2=O)Nc4ccccc4N
Name:2-AMINO-PHENYLAMINO-DIBENZOSUBERONE
ChEMBL: CHEMBL218962
ZINC: ZINC000040576295
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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