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- ChemComp-4RL: N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 4RL
NameName: N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine

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Chemical information

Composition
Formula: C28H42N6O7 / Number of atoms: 83 / Formula weight: 574.669 / Formal charge: 0
Others

4zte

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 4RL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ZTE
History
Create componentMay 15, 2015
Initial releaseJun 1, 2016
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 12.01C1(N(C(C(=O)NC1CC(NC(C(=O)NC(C)(C)C)C(C)CC)=O)CNC(C(N)CC(O)=O)=O)Cc2ccccc2)=O
CACTVS 3.385CC[CH](C)[CH](NC(=O)C[CH]1NC(=O)[CH](CNC(=O)[CH](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
OpenEye OEToolkits 1.9.2CCC(C)C(C(=O)NC(C)(C)C)NC(=O)CC1C(=O)N(C(C(=O)N1)CNC(=O)C(CC(=O)O)N)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.385CC[C@H](C)[C@H](NC(=O)C[C@@H]1NC(=O)[C@H](CNC(=O)[C@@H](N)CC(O)=O)N(Cc2ccccc2)C1=O)C(=O)NC(C)(C)C
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H](C(=O)NC(C)(C)C)NC(=O)C[C@H]1C(=O)N([C@H](C(=O)N1)CNC(=O)[C@H](CC(=O)O)N)Cc2ccccc2

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InChI

InChI 1.03InChI=1S/C28H42N6O7/c1-6-16(2)23(26(40)33-28(3,4)5)32-21(35)13-19-27(41)34(15-17-10-8-7-9-11-17)20(25(39)31-19)14-30-24(38)18(29)12-22(36)37/h7-11,16,18-20,23H,6,12-15,29H2,1-5H3,(H,30,38)(H,31,39)(H,32,35)(H,33,40)(H,36,37)/t16-,18-,19-,20-,23-/m0/s1

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InChIKey

InChI 1.03QOSIRQNYWJNZFB-WGLQCKHLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2S,5S)-1-benzyl-5-(2-{[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxopentan-2-yl]amino}-2-oxoethyl)-3,6-dioxopiperazin-2-yl]methyl}-L-alpha-asparagine
OpenEye OEToolkits 1.9.2(3S)-3-azanyl-4-[[(2S,5S)-5-[2-[[(2S,3S)-1-(tert-butylamino)-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-3,6-bis(oxidanylidene)-1-(phenylmethyl)piperazin-2-yl]methylamino]-4-oxidanylidene-butanoic acid

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PDB entries

Showing all 1 items

PDB-4zte:
Crystal structure of human E-Cadherin (residues 3-213) in complex with a peptidomimetic inhibitor

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