IN4

+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

Created:1999-07-08
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count50
Chiral Atom Count1
Bond Count51
Aromatic Bond Count12
2D diagram of IN4

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Chemical Component Summary

Name+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
Systematic Name (OpenEye OEToolkits)methyl (3S)-3-(3-carbamimidoylphenyl)-5-(4-carbamimidoylphenyl)pentanoate
FormulaC20 H24 N4 O2
Molecular Weight352.43
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC)CC(c1cc(ccc1)C(=[N@H])N)CCc2ccc(C(=[N@H])N)cc2
SMILESCACTVS3.341COC(=O)C[CH](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1cccc(c1)C(CCc2ccc(cc2)C(=N)N)CC(=O)OC)N
Canonical SMILESCACTVS3.341 COC(=O)C[C@H](CCc1ccc(cc1)C(N)=N)c2cccc(c2)C(N)=N
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(\c1cccc(c1)[C@@H](CCc2ccc(cc2)C(=N)N)CC(=O)OC)/N
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 PVALLOSAENRPQO-INIZCTEOSA-N

Drug Info: DrugBank

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
DrugBank IDDB07985 
Name+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE
Groups experimental
Synonyms+/-METHYL 4-(AMINOIMINOMETHYL)-BETA-[3- INH (AMINOIMINO)PHENYL]BENZENE PENTANOATE

Drug Targets

DrugBank data are sourced from datasets licensed under a Creative Common's Attribution-NonCommercial 4.0 International License
NameTarget SequencePharmacological ActionActions
Serine protease 1MNPLLILTFVAAALAAPFDDDDKIVGGYNCEENSVPYQVSLNSGYHFCGG...unknown
Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource NameReference
PubChem 444406