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SummaryGeometryRelated PDB entries

YFA

Summary
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
Formula:C31 H28 F N5 O2 S
Formal charge:0
Formula weight:553.65 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(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
OpenEye OEToolkits2.0.7(2~{R})-2-[5-fluoranyl-6-[4-(1-methylpiperidin-4-yl)phenyl]-4-oxidanylidene-quinazolin-3-yl]-2-phenyl-~{N}-(1,3-thiazol-2-yl)ethanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(C(N4C(c3c(c(c2ccc(C1CCN(C)CC1)cc2)ccc3N=C4)F)=O)c5ccccc5)(Nc6nccs6)=O
InChIInChI1.03InChI=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
InChIKeyInChI1.03KNGPHZUBZOTRTG-MUUNZHRXSA-N
SMILES_CANONICALCACTVS3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([C@@H](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
SMILESCACTVS3.385CN1CCC(CC1)c2ccc(cc2)c3ccc4N=CN([CH](C(=O)Nc5sccn5)c6ccccc6)C(=O)c4c3F
SMILES_CANONICALOpenEye OEToolkits2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)[C@H](c5ccccc5)C(=O)Nc6nccs6
SMILESOpenEye OEToolkits2.0.7CN1CCC(CC1)c2ccc(cc2)c3ccc4c(c3F)C(=O)N(C=N4)C(c5ccccc5)C(=O)Nc6nccs6

222415

数据于2024-07-10公开中

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