NT

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Summary

Name:NETROPSIN
Formula:C18 H26 N10 O3
Formal charge:0
Molecular weight:430.464 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits1.5.0N-[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-pyrrole-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C
SMILES_CANONICALCACTVS3.341Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
SMILESCACTVS3.341Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N
SMILESOpenEye OEToolkits1.5.0Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N
InChIInChI1.03InChI=1S/C18H26N10O3/c1-27-9-11(6-12(27)16(30)23-4-3-14(19)20)26-17(31)13-5-10(8-28(13)2)25-15(29)7-24-18(21)22/h5-6,8-9H,3-4,7H2,1-2H3,(H3,19,20)(H,23,30)(H,25,29)(H,26,31)(H4,21,22,24)
InChIKeyInChI1.03IDBIFFKSXLYUOT-UHFFFAOYSA-N
167132
PDB entries from 2020-07-29