Chemical Components in the PDB

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N5N : Summary

Code

N5N

One-letter code

X

Molecule name

2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid

Synonyms

NAPSAGATRAN
Ro-46-6240

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-cyclopropylglycine
OpenEye OEToolkits 1.7.6 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-cyclopropyl-amino]ethanoic acid

Formula

C26 H34 N6 O6 S

Formal charge

0

Molecular weight

558.65 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)C4CC4
SMILES CACTVS 3.370 NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1
SMILES OpenEye OEToolkits 1.7.6 c1ccc2cc(ccc2c1)S(=O)(=O)NC(CC(=O)NCC3CCCN(C3)C(=N)N)C(=O)N(CC(=O)O)C4CC4
Canonical SMILES CACTVS 3.370 NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)c3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1

IUPAC InChI key

BYDKEYCXCIVOOV-JTSKRJEESA-N
N5N

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-11

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned