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- ChemComp-X95: (S)-1-N2-(1-CARBOXY-3-PHENYLPROPYL)-L-LYSYL-L-TRYPTOPHAN -

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Basic information

EntryDatabase: PDB chemical components / ID: X95
NameName: (S)-1-N2-(1-carboxy-3-phenylpropyl)-L-lysyl-L-tryptophan

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BIRD information

TypePeptide-like / Enzyme inhibitor
Details
  • AnCE-Lisinopril-Tryptophan analogue
DownloadsMolecular definition / Chemical definition

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Chemical information

Composition
Formula: C27H34N4O5 / Number of atoms: 70 / Formula weight: 494.583 / Formal charge: 0
Others

2x95

CLT

LYS

TRP

Type: non-polymer / PDB classification: HETAIN / Three letter code: X95 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X95 / Subcomponent: CLT, LYS, TRP
History
Create componentMar 14, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listNov 3, 2011
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 10.04O=C(O)C(NC(C(=O)NC(C(=O)O)Cc2c1ccccc1nc2)CCCCN)CCc3ccccc3
CACTVS 3.352NCCCC[CH](N[CH](CCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CCC(C(=O)O)NC(CCCCN)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.352NCCCC[C@H](N[C@@H](CCc1ccccc1)C(O)=O)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(O)=O
OpenEye OEToolkits 1.6.1c1ccc(cc1)CC[C@@H](C(=O)O)N[C@@H](CCCCN)C(=O)N[C@H](Cc2c[nH]c3c2cccc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C27H34N4O5/c28-15-7-6-12-22(30-23(26(33)34)14-13-18-8-2-1-3-9-18)25(32)31-24(27(35)36)16-19-17-29-21-11-5-4-10-20(19)21/h1-5,8-11,17,22-24,29-30H,6-7,12-16,28H2,(H,31,32)(H,33,34)(H,35,36)/t22-,23-,24+/m0/s1

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InChIKey

InChI 1.03JXNGDSIPMBNTNL-KMDXXIMOSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-D-tryptophan
OpenEye OEToolkits 1.6.1(2S)-2-[[(2S)-6-amino-1-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]amino]-1-oxo-hexan-2-yl]amino]-4-phenyl-butanoic acid

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PDB entries

Showing all 1 items

PDB-2x95:
Crystal structure of AnCE-lisinopril-tryptophan analogue, lisW-S complex

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