Chemical Components in the PDB

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NT : Summary

Code

NT

One-letter code

X

Molecule name

NETROPSIN

Systematic names

ProgramVersionName
ACDLabs 10.04 N-(5-{[(3Z)-3-amino-3-iminopropyl]carbamoyl}-1-methyl-1H-pyrrol-3-yl)-4-[(N-carbamimidoylglycyl)amino]-1-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits 1.5.0 N-[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrrol-3-yl]-4-(2-carbamimidamidoethanoylamino)-1-methyl-pyrrole-2-carboxamide

Formula

C18 H26 N10 O3

Formal charge

0

Molecular weight

430.464 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1cc(C(=O)NCCC(=[N@H])N)n(c1)C)c2cc(NC(=O)CNC(=[N@H])N)cn2C
SMILES CACTVS 3.341 Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N
Canonical SMILES CACTVS 3.341 Cn1cc(NC(=O)c2cc(NC(=O)CNC(N)=N)cn2C)cc1C(=O)NCCC(N)=N
Canonical SMILES OpenEye OEToolkits 1.5.0 Cn1cc(cc1C(=O)Nc2cc(n(c2)C)C(=O)NCCC(=N)N)NC(=O)CNC(=N)N

IUPAC InChI

InChI=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)

IUPAC InChI key

IDBIFFKSXLYUOT-UHFFFAOYSA-N
NT

wwPDB Information

Atom count

57 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAD

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned