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SummaryGeometryRelated PDB entries

3G7

Summary
Name:(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
Formula:C25 H29 Cl N4 O4
Formal charge:0
Formula weight:484.975 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
OpenEye OEToolkits1.7.6(3R)-N-(3-chloranyl-4-oxidanyl-phenyl)-1-[2-[4-(4-ethanoylphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-3-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
InChIInChI1.03InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1
InChIKeyInChI1.03YPNCCYRKEHPJMN-LJQANCHMSA-N
SMILES_CANONICALCACTVS3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(O)c(Cl)c4
SMILESCACTVS3.385CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[CH](C3)C(=O)Nc4ccc(O)c(Cl)c4
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CC[C@H](C3)C(=O)Nc4ccc(c(c4)Cl)O
SMILESOpenEye OEToolkits1.7.6CC(=O)c1ccc(cc1)N2CCN(CC2)C(=O)CN3CCC(C3)C(=O)Nc4ccc(c(c4)Cl)O

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PDB entries from 2024-09-11

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