MIT/PRD_000452

Argatroban

Created:1999-07-08
Last modified:  2021-03-13

MIT/PRD_000452 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1ETR.

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Chemical Details

Formal Charge1
Atom Count72
Chiral Atom Count4
Bond Count74
Aromatic Bond Count6
2D diagram of MIT
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Chemical Component Summary

NameArgatroban
SynonymsR-argatroban; MQPA; MD-805; MITSUBISHI INHIBITOR
Systematic Name (OpenEye OEToolkits)[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
FormulaC23 H37 N6 O5 S
Molecular Weight509.642
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[NH2+])\N
SMILESCACTVS3.370C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3C[CH](C)CNc23
SMILESOpenEye OEToolkits1.7.6CC1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=[NH2+])N)NS(=O)(=O)c2cccc3c2NCC(C3)C
Canonical SMILESCACTVS3.370 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 SMILESOpenEye OEToolkits1.7.6 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
InChIInChI1.03 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
InChIKeyInChI1.03 KXNPVXPOPUZYGB-XYVMCAHJSA-O

Related Resource References

Resource NameReference
PubChem 445426