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- ChemComp-K7J: N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hy... -

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Basic information

EntryDatabase: PDB chemical components / ID: K7J
NameName: N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
Synonyms: SUCCINYL-ALA-ALA-PRO-PHE-CHLOROMETHYL KETONE

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Chemical information

Composition
Formula: C25H35ClN4O7 / Number of atoms: 72 / Formula weight: 539.021 / Formal charge: 0
Others

2qxh

SIN

ALA

ALA

PRO

HPH

0QE

0ZO

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K7J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2QXH / Subcomponent: SIN, ALA, ALA, PRO, HPH, 0QE / Replaces: 0ZO
History
Create componentNov 12, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listFeb 1, 2012
Other modificationFeb 1, 2012
Modify synonymsMar 1, 2021
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(NC(Cc1ccccc1)C(O)CCl)C2N(C(=O)C(NC(=O)C(NC(=O)CCC(=O)O)C)C)CCC2
CACTVS 3.370C[CH](NC(=O)CCC(O)=O)C(=O)N[CH](C)C(=O)N1CCC[CH]1C(=O)N[CH](Cc2ccccc2)[CH](O)CCl
OpenEye OEToolkits 1.7.6CC(C(=O)NC(C)C(=O)N1CCCC1C(=O)NC(Cc2ccccc2)C(CCl)O)NC(=O)CCC(=O)O

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SMILES CANONICAL

CACTVS 3.370C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CCl
OpenEye OEToolkits 1.7.6C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2)[C@@H](CCl)O)NC(=O)CCC(=O)O

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InChI

InChI 1.03InChI=1S/C25H35ClN4O7/c1-15(27-21(32)10-11-22(33)34)23(35)28-16(2)25(37)30-12-6-9-19(30)24(36)29-18(20(31)14-26)13-17-7-4-3-5-8-17/h3-5,7-8,15-16,18-20,31H,6,9-14H2,1-2H3,(H,27,32)(H,28,35)(H,29,36)(H,33,34)/t15-,16-,18-,19-,20+/m0/s1

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InChIKey

InChI 1.03NDDWTTUSJLUGKF-CZKCSJLSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3-carboxypropanoyl)-L-alanyl-L-alanyl-N-[(2S,3S)-4-chloro-3-hydroxy-1-phenylbutan-2-yl]-L-prolinamide
OpenEye OEToolkits 1.7.64-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S,3S)-4-chloranyl-3-oxidanyl-1-phenyl-butan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 3 items

PDB-2qxh:
Crystal Structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone

PDB-2qxi:
High resolution structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone

PDB-2qxj:
Crystal Structure of Human Kallikrein 7 in Complex with Suc-Ala-Ala-Pro-Phe-chloromethylketone and Copper

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