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- ChemComp-4I4: (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4I4
NameName: (5R,6R,8S)-8-(3-{[amino(imino)methyl]amino}phenyl)-5-cyclohexyl-6-hydroxy-3-oxo-1-phenyl-2,7-dioxa-4-aza-6-phosphanonan-9-oic acid 6-oxide

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • P2- substituted N-acyl-prolylpyrrolidine inhibitor
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C20H27N6O3 / Number of atoms: 56 / Formula weight: 399.467 / Formal charge: 1
Others

4bcb

CLT

04U

04V

Type: non-polymer / PDB classification: HETAIN / Three letter code: 4I4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4BCB / Subcomponent: CLT, 04U, 04V
History
Create componentOct 1, 2012
Initial releaseMar 13, 2013
Modify descriptorSep 5, 2014
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(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3
CACTVS 3.385OC(=N)[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3ccccc3)N=[N+]=N
OpenEye OEToolkits 1.9.2c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N

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SMILES CANONICAL

CACTVS 3.385OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N
OpenEye OEToolkits 1.9.2[H]/N=C(/[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N)\O

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InChI

InChI 1.03InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1

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InChIKey

InChI 1.03MSQNNNMEZVPGEM-ULQDDVLXSA-O

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SYSTEMATIC NAME

ACDLabs 12.011-[(3S,5S)-5-({(2S)-2-[(Z)-hydroxy(imino)methyl]pyrrolidin-1-yl}carbonyl)-1-(4-phenylbutanoyl)pyrrolidin-3-yl]triaza-1,2-dien-2-ium
OpenEye OEToolkits 1.9.2azanylidene-[(3S,5S)-5-[(2S)-2-(C-oxidanylcarbonimidoyl)pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]imino-azanium

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PDB entries

Showing all 1 items

PDB-4bcb:
PROLYL OLIGOPEPTIDASE FROM PORCINE BRAIN WITH A COVALENTLY BOUND P2- substituted N-acyl-prolylpyrrolidine inhibitor

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