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- ChemComp-DUE: (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfo... -

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Basic information

EntryDatabase: PDB chemical components / ID: DUE
NameName: (2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid

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Chemical information

Composition
Formula: C26H28N6O6S2 / Number of atoms: 68 / Formula weight: 584.667 / Formal charge: 0
Others

6fmc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DUE / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6FMC
History
Create componentJan 31, 2018
Initial releaseOct 17, 2018
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 3.385NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[CH](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1CN)c2cc3ccoc3c(c2)S(=O)(=O)Nc4ccsc4C(=O)NC(CCCNC(=N)N)C(=O)O

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SMILES CANONICAL

CACTVS 3.385NCc1ccc(cc1)c2cc3ccoc3c(c2)[S](=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H](C(=O)O)NC(=O)c1c(ccs1)NS(=O)(=O)c2cc(cc3c2occ3)c4ccc(cc4)CN

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InChI

InChI 1.03InChI=1S/C26H28N6O6S2/c27-14-15-3-5-16(6-4-15)18-12-17-7-10-38-22(17)21(13-18)40(36,37)32-19-8-11-39-23(19)24(33)31-20(25(34)35)2-1-9-30-26(28)29/h3-8,10-13,20,32H,1-2,9,14,27H2,(H,31,33)(H,34,35)(H4,28,29,30)/t20-/m0/s1

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InChIKey

InChI 1.03PVMUKISUHFBKET-FQEVSTJZSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.6(2~{S})-2-[[3-[[5-[4-(aminomethyl)phenyl]-1-benzofuran-7-yl]sulfonylamino]thiophen-2-yl]carbonylamino]-5-carbamimidamido-pentanoic acid

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PDB entries

Showing all 2 items

PDB-6fmc:
Neuropilin1-b1 domain in complex with EG01377, 0.9 Angstrom structure

PDB-6fmf:
Neuropilin-1 b1 domain in complex with EG01377; 2.8 Angstrom structure

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