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- ChemComp-MEL: [((1R)-2-{(2S)-2-[({4-[AMINO(IMINO)METHYL]BENZYL}AMINO)CARBONYL]A... -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: MEL
NameName: [((1R)-2-{(2S)-2-[({4-[amino(imino)methyl]benzyl}amino)carbonyl]azetidinyl}-1-cyclohexyl-2-oxoethyl)amino]acetic acid
Synonyms: MELAGATRAN (ASTRA-ZENECA)

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Chemical information

Composition
Formula: C22H31N5O4 / Number of atoms: 62 / Formula weight: 429.513 / Formal charge: 0
Others

1k1p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MEL / Model coordinates PDB-ID: 1K1P
History
Create componentOct 23, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)O)C2CCCCC2)CC3
CACTVS 3.341NC(=N)c1ccc(CNC(=O)[CH]2CCN2C(=O)[CH](NCC(O)=O)C3CCCCC3)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)O)C(=N)N

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SMILES CANONICAL

CACTVS 3.341NC(=N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(O)=O)C3CCCCC3)cc1
OpenEye OEToolkits 1.5.0c1cc(ccc1CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)O)C(=N)N

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InChI

InChI 1.03InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

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InChIKey

InChI 1.03DKWNMCUOEDMMIN-PKOBYXMFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-2-{(2S)-2-[(4-carbamimidoylbenzyl)carbamoyl]azetidin-1-yl}-1-cyclohexyl-2-oxoethyl]glycine
OpenEye OEToolkits 1.5.02-[[(1R)-2-[(2S)-2-[(4-carbamimidoylphenyl)methylcarbamoyl]azetidin-1-yl]-1-cyclohexyl-2-oxo-ethyl]amino]ethanoic acid

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PDB entries

Showing all 3 items

PDB-1k1p:
BOVINE TRYPSIN-INHIBITOR COMPLEX

PDB-1k22:
HUMAN THROMBIN-INHIBITOR COMPLEX

PDB-4bah:
Thrombin in complex with inhibitor

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