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- ChemComp-BJ2: (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-o... -

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Basic information

EntryDatabase: PDB chemical components / ID: BJ2
NameName: (2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

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Chemical information

Composition
Formula: C18H28N4O8 / Number of atoms: 58 / Formula weight: 428.437 / Formal charge: 0
Others

6en6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BJ2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6EN6
History
Create componentOct 5, 2017
Initial releaseDec 20, 2017
External linksUniChem / ChemSpider / ChEMBL / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](N[CH]([CH]1CCCN1C(=O)[CH](N)CC(O)=O)C(O)=O)C(=O)N2CCC[CH]2C(O)=O
OpenEye OEToolkits 2.0.6CC(C(=O)N1CCCC1C(=O)O)NC(C2CCCN2C(=O)C(CC(=O)O)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N[C@@H]([C@@H]1CCCN1C(=O)[C@@H](N)CC(O)=O)C(O)=O)C(=O)N2CCC[C@H]2C(O)=O
OpenEye OEToolkits 2.0.6C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H]([C@@H]2CCCN2C(=O)[C@H](CC(=O)O)N)C(=O)O

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InChI

InChI 1.03InChI=1S/C18H28N4O8/c1-9(15(25)22-7-3-5-12(22)17(27)28)20-14(18(29)30)11-4-2-6-21(11)16(26)10(19)8-13(23)24/h9-12,14,20H,2-8,19H2,1H3,(H,23,24)(H,27,28)(H,29,30)/t9-,10-,11-,12-,14-/m0/s1

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InChIKey

InChI 1.03AEFOOLCGQAWEBH-JNLQPACOSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-1-[(2~{S})-2-[[(1~{S})-1-[(2~{S})-1-[(2~{S})-2-azanyl-4-oxidanyl-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]-2-oxidanyl-2-oxidanylidene-ethyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

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PDB entries

Showing all 3 items

PDB-6en5:
Crystal structure A of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.

PDB-6en6:
Crystal structure B of the Angiotensin-1 converting enzyme N-domain in complex with a diprolyl inhibitor.

PDB-6tt3:
Crystal structure of 'Res_S2 mutant human Angiotensin-1 converting enzyme N-domain in complex with SG6.

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