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SummaryGeometryRelated PDB entries

VZV

Summary
Name:1-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
Formula:C29 H32 Cl2 N4 O2 S
Formal charge:0
Formula weight:571.561 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-{[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-(propan-2-yl)-5,6-dihydroimidazo[2,1-b][1,3]thiazol-2-yl]carbonyl}-N,N-dimethyl-L-prolinamide
OpenEye OEToolkits1.7.6(2S)-1-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]carbonyl]-N,N-dimethyl-pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N(C)C)C5N(C(=O)C=3SC4=NC(c1ccc(Cl)cc1)(C(c2ccc(Cl)cc2)N4C=3C(C)C)C)CCC5
InChIInChI1.03InChI=1S/C29H32Cl2N4O2S/c1-17(2)23-24(27(37)34-16-6-7-22(34)26(36)33(4)5)38-28-32-29(3,19-10-14-21(31)15-11-19)25(35(23)28)18-8-12-20(30)13-9-18/h8-15,17,22,25H,6-7,16H2,1-5H3/t22-,25+,29-/m0/s1
InChIKeyInChI1.03BWUMOCARMRPCIP-HQQGYVGFSA-N
SMILES_CANONICALCACTVS3.370CC(C)C1=C(SC2=N[C@](C)([C@H](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[C@H]5C(=O)N(C)C
SMILESCACTVS3.370CC(C)C1=C(SC2=N[C](C)([CH](N12)c3ccc(Cl)cc3)c4ccc(Cl)cc4)C(=O)N5CCC[CH]5C(=O)N(C)C
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(C)C1=C(SC2=N[C@@]([C@H](N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCC[C@H]5C(=O)N(C)C
SMILESOpenEye OEToolkits1.7.6CC(C)C1=C(SC2=NC(C(N12)c3ccc(cc3)Cl)(C)c4ccc(cc4)Cl)C(=O)N5CCCC5C(=O)N(C)C

223532

PDB entries from 2024-08-07

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