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- ChemComp-EMS: (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phospho... -

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Basic information

EntryDatabase: PDB chemical components / ID: EMS
NameName: (2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid

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Chemical information

Composition
Formula: C14H20N5O7P / Number of atoms: 47 / Formula weight: 401.312 / Formal charge: 0
Others

6c3d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EMS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6C3D
History
Create componentJan 22, 2018
Initial releaseMar 7, 2018
Other modificationApr 9, 2018
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 12.01C=1(NC=C(C(\C=1O)=C\N=C(/C=C/CN\C(=N)N)C(O)=O)COP(O)(O)=O)C
CACTVS 3.385CC1=C(O)C(=CN=C(C=CCNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6CC1=C(C(=CN=C(C=CCNC(=N)N)C(=O)O)C(=CN1)COP(=O)(O)O)O

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SMILES CANONICAL

CACTVS 3.385CC1=C(O)\C(=C/N=C(\C=C\CNC(N)=N)C(O)=O)C(=CN1)CO[P](O)(O)=O
OpenEye OEToolkits 2.0.6[H]/N=C(\N)/NC\C=C\C(=N/C=C\1/C(=CNC(=C1O)C)COP(=O)(O)O)\C(=O)O

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InChI

InChI 1.03InChI=1S/C14H20N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h2-3,5-6,18,20H,4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b3-2+,10-6-,19-11+

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InChIKey

InChI 1.03DYVCEYAQAUKHHQ-PUVXEYBGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E,3E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pent-3-enoic acid
OpenEye OEToolkits 2.0.6(~{E},2~{E})-5-carbamimidamido-2-[(~{Z})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)-1~{H}-pyridin-4-ylidene]methyl]imino-pent-3-enoic acid

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PDB entries

Showing all 1 items

PDB-6c3d:
O2-, PLP-dependent L-arginine hydroxylase RohP quinonoid II complex

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