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FRI

Summary
Name:2-GUANIDINO-4-METHYL-PENTANOIC ACID [2-(4-{5-[4-(4-ACETYLAMINO-BENZYLOXY)-2,3-DICHLORO-PHENYL]-2-METHYL-2H-PYRAZOL-3-YL}-PIPERIDIN-1-YL)-2-OXO-ETHYL]-AMIDE
Synonyms:SP4160
Formula:C33 H42 Cl2 N8 O4
Formal charge:0
Formula weight:685.644 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(2-{4-[3-(4-{[4-(acetylamino)benzyl]oxy}-2,3-dichlorophenyl)-1-methyl-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-N~2~-carbamimidoyl-D-leucinamide
OpenEye OEToolkits1.5.0(2R)-N-[2-[4-[5-[4-[(4-acetamidophenyl)methoxy]-2,3-dichloro-phenyl]-2-methyl-pyrazol-3-yl]piperidin-1-yl]-2-oxo-ethyl]-2-carbamimidamido-4-methyl-pentanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1ccc(cc1)COc4ccc(c2nn(c(c2)C3CCN(C(=O)CNC(=O)C(NC(=[N@H])N)CC(C)C)CC3)C)c(Cl)c4Cl)C
SMILES_CANONICALCACTVS3.341CC(C)C[C@@H](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl
SMILESCACTVS3.341CC(C)C[CH](NC(N)=N)C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(OCc4ccc(NC(C)=O)cc4)c(Cl)c3Cl
SMILES_CANONICALOpenEye OEToolkits1.5.0CC(C)C[C@H](C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N
SMILESOpenEye OEToolkits1.5.0CC(C)CC(C(=O)NCC(=O)N1CCC(CC1)c2cc(nn2C)c3ccc(c(c3Cl)Cl)OCc4ccc(cc4)NC(=O)C)NC(=N)N
InChIInChI1.03InChI=1S/C33H42Cl2N8O4/c1-19(2)15-26(40-33(36)37)32(46)38-17-29(45)43-13-11-22(12-14-43)27-16-25(41-42(27)4)24-9-10-28(31(35)30(24)34)47-18-21-5-7-23(8-6-21)39-20(3)44/h5-10,16,19,22,26H,11-15,17-18H2,1-4H3,(H,38,46)(H,39,44)(H4,36,37,40)/t26-/m1/s1
InChIKeyInChI1.03VCXMTWSYQSVWRK-AREMUKBSSA-N

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PDB entries from 2024-03-27

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