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- ChemComp-I0M: 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: I0M
NameName: 2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid

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Chemical information

Composition
Formula: C27H32Cl2N6O4 / Number of atoms: 71 / Formula weight: 575.487 / Formal charge: 2
Others

7qxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: I0M / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QXZ
History
Create componentFeb 8, 2022
Initial releaseApr 13, 2022
Modify descriptorAug 22, 2022
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[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
OpenEye OEToolkits 2.0.7C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CCC(C5)OCC(=O)O

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SMILES CANONICAL

CACTVS 3.385C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[C@@H](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
OpenEye OEToolkits 2.0.7C[NH+]1CCN(CC1)c2ncc(cn2)Oc3cc(cc(n3)c4cc(cc(c4)Cl)Cl)C[NH+]5CC[C@@H](C5)OCC(=O)O

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InChI

InChI 1.06InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1

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InChIKey

InChI 1.06NPVPASPENGAFSC-QFIPXVFZSA-P

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PDB entries

Showing all 1 items

PDB-7qxz:
X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 5

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