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BioLiP

PDB CCD ID: YFA
Number of entries in BioLiP: 4
Chemical formula: C31 H28 F N5 O2 S
InChI: InChI=1S/C31H28FN5O2S/c1-36-16-13-21(14-17-36)20-7-9-22(10-8-20)24-11-12-25-26(27(24)32)30(39)37(19-34-25)28(23-5-3-2-4-6-23)29(38)35-31-33-15-18-40-31/h2-12,15,18-19,21,28H,13-14,16-17H2,1H3,(H,33,35,38)/t28-/m1/s1
InChIKey: KNGPHZUBZOTRTG-MUUNZHRXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
CACTVS 3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
OpenEye OEToolkits 2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=O)Nc6nccs6
ACDLabs 12.01C(C(N4C(c3c(c(c2ccc(C1CCN(C)CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6)=O
Name:(2R)-2-{5-fluoro-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxoquinazolin-3(4H)-yl}-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
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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