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BioLiP

PDB CCD ID: 793
Number of entries in BioLiP: 1
Chemical formula: C17 H15 N3 O2
InChI: InChI=1S/C17H15N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h2-11,19H,1H3,(H,18,20)/t11-/m1/s1
InChIKey: MCBPNFWHHNJTGN-LLVKDONJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341C[C@@H](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
CACTVS 3.341C[CH](NC1=C(Nc2ccncc2)C(=O)C1=O)c3ccccc3
ACDLabs 10.04O=C3C(=O)C(Nc1ccncc1)=C3NC(c2ccccc2)C
OpenEye OEToolkits 1.5.0CC(c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
OpenEye OEToolkits 1.5.0C[C@H](c1ccccc1)NC2=C(C(=O)C2=O)Nc3ccncc3
Name:3-{[(1R)-1-phenylethyl]amino}-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
ChEMBL: CHEMBL466496
DrugBank: DB07234
ZINC: ZINC000100035297
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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