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- ChemComp-163: (2-{2-[(5-CARBAMIMIDOYL-1-METHYL-1H-PYRROL-2-YLMETHYL)-CARBAMOYL]... -

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Basic information

EntryDatabase: PDB chemical components / ID: 163
NameName: (2-{2-[(5-carbamimidoyl-1-methyl-1H-pyrrol-2-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

1o0d

01N

PYC

01Q

Type: peptide-like / PDB classification: HETAIN / Three letter code: 163 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1O0D / Subcomponent: 01N, PYC, 01Q
History
Create componentMar 19, 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)NCc3ccc(C(=[N@H])N)n3C
CACTVS 3.370Cn1c(CNC(=O)c2cccn2C(=O)[CH](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)C(CC3CCCCC3)NCC(=O)O

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SMILES CANONICAL

CACTVS 3.370Cn1c(CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(O)=O)ccc1C(N)=N
OpenEye OEToolkits 1.7.0Cn1c(ccc1C(=N)N)CNC(=O)c2cccn2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O

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InChI

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

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InChIKey

InChI 1.03AXMHAIYMRMPDQD-QGZVFWFLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-1-(2-{[(5-carbamimidoyl-1-methyl-1H-pyrrol-2-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-2-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-1o0d:
Human Thrombin complexed with a d-Phe-Pro-Arg-type Inhibitor and a C-terminal Hirudin derived exo-site inhibitor

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