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- ChemComp-CCR: [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: CCR
NameName: [N-[N-(4-methoxy-2,3,6-trimethylphenylsulfonyl)-L-aspartyl]-D-(4-amidino-phenylalanyl)]-piperidine
Synonyms: CRC200 (CHIRON-BEHRING)

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BIRD information

TypePeptide-like / Trypsin Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • CRC 200 (SciFinder)
  • CRC 220 (SciFinder)
  • CRC200 (CHIRON-BEHRING) (PDB)
Annotation
  • Function: inhibitor of Trypsin, EC: 3.4.21.4EC: inhibitor of Trypsin, EC: 3.4.21.4 / Info source: PubMed: 11676542
  • Function: inhibitor of Thrombin / Info source: PubMed: 16374786
External info
Familybenzamidine-based piperidine containing inhibitors

N(alpha)-(2-naphthylsulfonylglycyl)-4-amidinophenylalanine piperidide / [N-[N-(4-METHOXY-2,3,6-TRIMETHYLPHENYLSULFONYL)-L-ASPARTYL]-D-(4-AMIDINO-PHENYLALANYL)]-PIPERIDINE

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Chemical information

Composition
Formula: C29H39N5O7S / Number of atoms: 81 / Formula weight: 601.714 / Formal charge: 0
Others

1k1n

02B

ASP

APH

PIP

Type: peptide-like / PDB classification: HETAIN / Three letter code: CCR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1K1N / Subcomponent: 02B, ASP, APH, PIP
History
Create componentOct 23, 2001
Modify subcomponent listFeb 24, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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(N1CCCCC1)C(NC(=O)C(NS(=O)(=O)c2c(c(c(OC)cc2C)C)C)CC(=O)O)Cc3ccc(C(=[N@H])N)cc3
CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[CH](CC(O)=O)C(=O)N[CH](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1S(=O)(=O)NC(CC(=O)O)C(=O)NC(Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC

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SMILES CANONICAL

CACTVS 3.370COc1cc(C)c(c(C)c1C)[S](=O)(=O)N[C@@H](CC(O)=O)C(=O)N[C@H](Cc2ccc(cc2)C(N)=N)C(=O)N3CCCCC3
OpenEye OEToolkits 1.7.0Cc1cc(c(c(c1S(=O)(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccc(cc2)C(=N)N)C(=O)N3CCCCC3)C)C)OC

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InChI

InChI 1.03InChI=1S/C29H39N5O7S/c1-17-14-24(41-4)18(2)19(3)26(17)42(39,40)33-22(16-25(35)36)28(37)32-23(29(38)34-12-6-5-7-13-34)15-20-8-10-21(11-9-20)27(30)31/h8-11,14,22-23,33H,5-7,12-13,15-16H2,1-4H3,(H3,30,31)(H,32,37)(H,35,36)/t22-,23+/m0/s1

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InChIKey

InChI 1.03ZOXOKTJHZSUHRJ-XZOQPEGZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-(piperidin-1-yl)propan-2-yl]-N~2~-[(4-methoxy-2,3,6-trimethylphenyl)sulfonyl]-L-alpha-asparagine
OpenEye OEToolkits 1.7.0(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-yl-propan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethyl-phenyl)sulfonylamino]-4-oxo-butanoic acid

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PDB entries

Showing all 2 items

PDB-1k1n:
BOVINE TRYPSIN-INHIBITOR COMPLEX

PDB-1ypk:
Thrombin Inhibitor Complex

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