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SummaryGeometryRelated PDB entries

0RF

Summary
Name:(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
Formula:C24 H32 Cl N5 O2
Formal charge:0
Formula weight:457.996 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(2S)-2-(4-chlorophenyl)-1-{4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl}-3-(propan-2-ylamino)propan-1-one
OpenEye OEToolkits1.7.6(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-5-methyl-7-oxidanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N3CCN(c1ncnc2c1C(C)CC2O)CC3)C(c4ccc(Cl)cc4)CNC(C)C
InChIInChI1.03InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
InChIKeyInChI1.03GRZXWCHAXNAUHY-NSISKUIASA-N
SMILES_CANONICALCACTVS3.370CC(C)NC[C@@H](C(=O)N1CCN(CC1)c2ncnc3[C@H](O)C[C@@H](C)c23)c4ccc(Cl)cc4
SMILESCACTVS3.370CC(C)NC[CH](C(=O)N1CCN(CC1)c2ncnc3[CH](O)C[CH](C)c23)c4ccc(Cl)cc4
SMILES_CANONICALOpenEye OEToolkits1.7.6C[C@@H]1C[C@H](c2c1c(ncn2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)c4ccc(cc4)Cl)O
SMILESOpenEye OEToolkits1.7.6CC1CC(c2c1c(ncn2)N3CCN(CC3)C(=O)C(CNC(C)C)c4ccc(cc4)Cl)O

218500

PDB entries from 2024-04-17

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