Chemical Components in the PDB

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MIT : Summary

Code

MIT

One-letter code

X

Molecule name

amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium

Synonyms

R-argatroban
MQPA
MD-805
MITSUBISHI INHIBITOR

Systematic names

ProgramVersionName
ACDLabs 12.01 amino{[(4S)-5-[(2R,4R)-2-carboxy-4-methylpiperidin-1-yl]-4-({[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}amino)-5-oxopentyl]amino}methaniminium
OpenEye OEToolkits 1.7.6 [azanyl-[[(4S)-5-[(2R,4R)-2-carboxy-4-methyl-piperidin-1-yl]-4-[[(3R)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium

Formula

C23 H37 N6 O5 S

Formal charge

1

Molecular weight

509.642 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[NH2+])\N
SMILES CACTVS 3.370 C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[CH](C)CNc23
SMILES OpenEye OEToolkits 1.7.6 CC1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=[NH2+])N)NS(=O)(=O)c2cccc3c2NCC(C3)C
Canonical SMILES CACTVS 3.370 C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[C@@H](C)CNc23
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCNC(=[NH2+])N)NS(=O)(=O)c2cccc3c2NC[C@@H](C3)C

IUPAC InChI

InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/p+1/t14-,15-,17+,18-/m1/s1

IUPAC InChI key

KXNPVXPOPUZYGB-XYVMCAHJSA-O

Has sub-components

34T
MIT

wwPDB Information

Atom count

72 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

peptide-like

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned