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BioLiP

PDB CCD ID: FQL
Number of entries in BioLiP: 2
Chemical formula: C17 H20 Cl2 N4 O3
InChI: InChI=1S/C17H20Cl2N4O3/c1-10(24)15(20-2)16(25)21-5-3-4-6-23-9-22-14-8-13(19)12(18)7-11(14)17(23)26/h3-4,7-10,15,20,24H,5-6H2,1-2H3,(H,21,25)/b4-3+/t10-,15+/m1/s1
InChIKey: JMUJNICGYNVYJM-BXFHZFJXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[CH]([CH](C)O)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O
CACTVS 3.385CN[C@@H]([C@@H](C)O)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O
Name:(2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide
ChEMBL: CHEMBL4739986
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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