Chemical Components in the PDB

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9MU : Summary

Code

9MU

One-letter code

X

Molecule name

(R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide
OpenEye OEToolkits 1.9.2 (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-phenyl-propanamide

Formula

C26 H31 N5 O3 S

Formal charge

0

Molecular weight

493.621 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4
SMILES CACTVS 3.385 NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
SMILES OpenEye OEToolkits 1.9.2 c1ccc(cc1)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3
Canonical SMILES CACTVS 3.385 NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1
Canonical SMILES OpenEye OEToolkits 1.9.2 [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4ccccc4c3

IUPAC InChI

InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1

IUPAC InChI key

WWJJOLLOSVQTGQ-GBXCKJPGSA-N
9MU

wwPDB Information

Atom count

66 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-06-22

Last modified at

2014-09-05

Status

Released

Obsoleted

Not Assigned