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SummaryGeometryRelated PDB entries

AJH

Summary
Name:4-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid
Formula:C23 H24 F3 N3 O4
Formal charge:0
Formula weight:463.45 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.044-({4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl}carbonyl)benzoic acid
OpenEye OEToolkits1.5.04-[[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,4-diazepan-1-yl]carbonyl]benzoic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(N2CCCN(C(=O)c1ccc(C(=O)O)cc1)CC2)CC(N)Cc3cc(F)c(F)cc3F
SMILES_CANONICALCACTVS3.341N[C@@H](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F
SMILESCACTVS3.341N[CH](CC(=O)N1CCCN(CC1)C(=O)c2ccc(cc2)C(O)=O)Cc3cc(F)c(F)cc3F
SMILES_CANONICALOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)C[C@@H](Cc3cc(c(cc3F)F)F)N)C(=O)O
SMILESOpenEye OEToolkits1.5.0c1cc(ccc1C(=O)N2CCCN(CC2)C(=O)CC(Cc3cc(c(cc3F)F)F)N)C(=O)O
InChIInChI1.03InChI=1S/C23H24F3N3O4/c24-18-13-20(26)19(25)11-16(18)10-17(27)12-21(30)28-6-1-7-29(9-8-28)22(31)14-2-4-15(5-3-14)23(32)33/h2-5,11,13,17H,1,6-10,12,27H2,(H,32,33)/t17-/m1/s1
InChIKeyInChI1.03NXUBRAZWHJADLI-QGZVFWFLSA-N

222415

건을2024-07-10부터공개중

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