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- ChemComp-XC3: [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: XC3
NameName: [(~{E})-3-[(3~{S},4~{R})-4-azanyl-1-[(2~{S})-2-azanylpropanoyl]-4-carboxy-pyrrolidin-3-yl]prop-1-enyl]-tris(oxidanyl)boranium

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Chemical information

Composition
Formula: C11H21BN3O6 / Number of atoms: 42 / Formula weight: 302.112 / Formal charge: 1
Others

6qaf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XC3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6QAF
History
Create componentDec 19, 2018
Initial releaseDec 11, 2019
External linksUniChem / ChemSpider / 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)C(=O)N1C[CH](CC=C[B+](O)(O)O)[C](N)(C1)C(O)=O
OpenEye OEToolkits 2.0.6[B+](C=CCC1CN(CC1(C(=O)O)N)C(=O)C(C)N)(O)(O)O

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SMILES CANONICAL

CACTVS 3.385C[C@H](N)C(=O)N1C[C@H](C/C=C/[B+](O)(O)O)[C@@](N)(C1)C(O)=O
OpenEye OEToolkits 2.0.6[B+](/C=C/C[C@H]1CN(C[C@]1(C(=O)O)N)C(=O)[C@H](C)N)(O)(O)O

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InChI

InChI 1.03InChI=1S/C11H21BN3O6/c1-7(13)9(16)15-5-8(3-2-4-12(19,20)21)11(14,6-15)10(17)18/h2,4,7-8,19-21H,3,5-6,13-14H2,1H3,(H,17,18)/q+1/b4-2+/t7-,8-,11-/m0/s1

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InChIKey

InChI 1.03JFMLTOXMMAUHPB-JXWNCEHVSA-N

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PDB entries

Showing all 1 items

PDB-6qaf:
Crystal structure of human Arginase-1 at pH 9.0 in complex with CB-1158/INCB001158

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