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SummaryGeometryRelated PDB entries

4Q2

Summary
Name:(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
Formula:C20 H26 N6 O2 S
Formal charge:0
Formula weight:414.524 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S,3R)-N~1~-(8-tert-butyl-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methylpyrrolidine-1,2-dicarboxamide
OpenEye OEToolkits1.9.2(2S,3R)-N1-(8-tert-butyl-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl)-3-methyl-pyrrolidine-1,2-dicarboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C2Cc1nc(sc1c3c2cnc(n3)C(C)(C)C)NC(N4C(C(C)CC4)C(N)=O)=O
InChIInChI1.03InChI=1S/C20H26N6O2S/c1-10-7-8-26(14(10)16(21)27)19(28)25-18-23-12-6-5-11-9-22-17(20(2,3)4)24-13(11)15(12)29-18/h9-10,14H,5-8H2,1-4H3,(H2,21,27)(H,23,25,28)/t10-,14+/m1/s1
InChIKeyInChI1.03NUGMMEMSYIUTGA-YGRLFVJLSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1CCN([C@@H]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2
SMILESCACTVS3.385C[CH]1CCN([CH]1C(N)=O)C(=O)Nc2sc3c(CCc4cnc(nc34)C(C)(C)C)n2
SMILES_CANONICALOpenEye OEToolkits1.9.2C[C@@H]1CCN([C@@H]1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3
SMILESOpenEye OEToolkits1.9.2CC1CCN(C1C(=O)N)C(=O)Nc2nc3c(s2)-c4c(cnc(n4)C(C)(C)C)CC3

222415

數據於2024-07-10公開中

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