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IN4

Summary
Name:+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
Formula:C20 H24 N4 O2
Formal charge:0
Formula weight:352.43 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
OpenEye OEToolkits1.5.0methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(=[N@H])N)cc2
SMILES_CANONICALCACTVS3.341COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
SMILESCACTVS3.341COC(=O)C[CH](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
SMILES_CANONICALOpenEye OEToolkits1.5.0[H]/N=C(\c1cccc(c1)[C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1cccc(c1)C(CCc2ccc(cc2)C(=N)N)CC(=O)OC)N
InChIInChI1.03InChI=1S/C20H24N4O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24)/t16-/m0/s1
InChIKeyInChI1.03PVALLOSAENRPQO-INIZCTEOSA-N

217705

PDB entries from 2024-03-27

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