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- ChemComp-6H5: 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carb... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6H5
NameName: 4-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine

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Chemical information

Composition
Formula: C30H35N5O5 / Number of atoms: 75 / Formula weight: 545.629 / Formal charge: 0
Others

5j6d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6H5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5J6D
History
Create componentApr 8, 2016
Initial releaseMay 25, 2016
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01N(\C(=N)NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)C(=O)c4ccc(cc4)CC(C(=O)O)N
CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[CH](N)C(O)=O)cc4)c1
OpenEye OEToolkits 2.0.4COc1cccc(c1)Oc2cccc(c2CNC(=N)NC(=O)c3ccc(cc3)CC(C(=O)O)N)N4CCCCC4

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SMILES CANONICAL

CACTVS 3.385COc1cccc(Oc2cccc(N3CCCCC3)c2CNC(=N)NC(=O)c4ccc(C[C@H](N)C(O)=O)cc4)c1
OpenEye OEToolkits 2.0.4[H]/N=C(/NCc1c(cccc1Oc2cccc(c2)OC)N3CCCCC3)\NC(=O)c4ccc(cc4)C[C@@H](C(=O)O)N

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InChI

InChI 1.03InChI=1S/C30H35N5O5/c1-39-22-7-5-8-23(18-22)40-27-10-6-9-26(35-15-3-2-4-16-35)24(27)19-33-30(32)34-28(36)21-13-11-20(12-14-21)17-25(31)29(37)38/h5-14,18,25H,2-4,15-17,19,31H2,1H3,(H,37,38)(H3,32,33,34,36)/t25-/m0/s1

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InChIKey

InChI 1.03UDMPHIGEFLMAIW-VWLOTQADSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(N-{[2-(3-methoxyphenoxy)-6-(piperidin-1-yl)phenyl]methyl}carbamimidoyl)carbamoyl]-L-phenylalanine
OpenEye OEToolkits 2.0.4(2~{S})-2-azanyl-3-[4-[[~{N}-[[2-(3-methoxyphenoxy)-6-piperidin-1-yl-phenyl]methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid

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PDB entries

Showing all 1 items

PDB-5j6d:
Discovery of acyl guanidine tryptophan hydroxylase-1 inhibitors

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