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- ChemComp-162: (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-3-YLMETHYL)-CARBAMOYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 162
NameName: (2-{2-[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-ylmethyl)-carbamoyl]-pyrrol-1-yl} -1-cyclohexylmethyl-2-oxo-ethylamino)-acetic acid

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Chemical information

Composition
Formula: C23H32N6O4 / Number of atoms: 65 / Formula weight: 456.538 / Formal charge: 0
Others

1nzq

01N

PYC

01O

Type: peptide-like / PDB classification: HETAIN / Three letter code: 162 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1NZQ / Subcomponent: 01N, PYC, 01O
History
Create componentMar 18, 2003
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / PubChem / 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 12.01O=C(c2cccn2C(=O)C(NCC(=O)O)CC1CCCCC1)NCc3cc(C(=[N@H])N)n(c3)C
CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.370Cn1cc(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)cc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1cc(cc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O

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InChI

InChI 1.03InChI=1S/C23H32N6O4/c1-28-14-16(11-19(28)21(24)25)12-27-22(32)18-8-5-9-29(18)23(33)17(26-13-20(30)31)10-15-6-3-2-4-7-15/h5,8-9,11,14-15,17,26H,2-4,6-7,10,12-13H2,1H3,(H3,24,25)(H,27,32)(H,30,31)/t17-/m1/s1

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InChIKey

InChI 1.03NWTFRWIXCVUIDS-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-3-yl)methyl]carbamoyl}-1H-pyrrol-1-yl)-3-cyclohexyl-1-oxopropan-2-yl]glycine
OpenEye OEToolkits 1.7.02-[[(2R)-1-[2-[(5-carbamimidoyl-1-methyl-pyrrol-3-yl)methylcarbamoyl]pyrrol-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid

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PDB entries

Showing all 1 items

PDB-1nzq:
D-Phe-Pro-Arg-Type Thrombin Inhibitor

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