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- ChemComp-IGN: {[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CAR... -

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Basic information

EntryDatabase: PDB chemical components / ID: IGN
NameName: {[(1R)-2-((2S)-2-{[(3-{[amino(imino)methyl]amino}propyl)amino]carbonyl}piperidinyl)-1-(cyclohexylmethyl)-2-oxoethyl]amino}acetic acid
Synonyms: INOGATRAN (ASTRA-ZENECA)
Commentinhibitor*YM

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Chemical information

Composition
Formula: C21H38N6O4 / Number of atoms: 69 / Formula weight: 438.564 / Formal charge: 0
Others

1k1o

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IGN / Model coordinates PDB-ID: 1K1O
History
Create componentOct 23, 2001
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / 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(N1C(C(=O)NCCCNC(=[N@H])N)CCCC1)C(NCC(=O)O)CC2CCCCC2
CACTVS 3.341NC(=N)NCCCNC(=O)[CH]1CCCCN1C(=O)[CH](CC2CCCCC2)NCC(O)=O
OpenEye OEToolkits 1.5.0C1CCC(CC1)CC(C(=O)N2CCCCC2C(=O)NCCCNC(=N)N)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.341NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC2CCCCC2)NCC(O)=O
OpenEye OEToolkits 1.5.0C1CCC(CC1)C[C@H](C(=O)N2CCCC[C@H]2C(=O)NCCCNC(=N)N)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1

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InChIKey

InChI 1.03CDPROXZBMHOBTQ-SJORKVTESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1R)-2-{(2S)-2-[(3-carbamimidamidopropyl)carbamoyl]piperidin-1-yl}-1-(cyclohexylmethyl)-2-oxoethyl]glycine
OpenEye OEToolkits 1.5.02-[[(2R)-1-[(2S)-2-(3-carbamimidamidopropylcarbamoyl)piperidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

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PDB entries

Showing all 2 items

PDB-1k1o:
BOVINE TRYPSIN-INHIBITOR COMPLEX

PDB-1k21:
HUMAN THROMBIN-INHIBITOR COMPLEX

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