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- ChemComp-I1G: 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3... -

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Basic information

EntryDatabase: PDB chemical components / ID: I1G
NameName: 3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate

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Chemical information

Composition
Formula: C31H38Cl2N7O4 / Number of atoms: 82 / Formula weight: 643.584 / Formal charge: 1
Others

7qxy

I0W

Type: non-polymer / PDB classification: HETAIN / Three letter code: I1G / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7QXY / Parent comp.: I0W
History
Create componentFeb 8, 2022
Other modificationFeb 8, 2022
Modify formal chargeApr 11, 2022
Initial releaseApr 20, 2022
Modify descriptorAug 22, 2022
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
OpenEye OEToolkits 2.0.7CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
OpenEye OEToolkits 2.0.7CC(=O)NCC1CC[NH+](CC1)Cc2cc(nc(c2)Oc3cnc(nc3)N4CC[NH+](CC4)CCC(=O)[O-])c5cc(cc(c5)Cl)Cl

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InChI

InChI 1.06InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1

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InChIKey

InChI 1.06DIZGFRSKRZZKAK-UHFFFAOYSA-O

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PDB entries

Showing all 1 items

PDB-7qxy:
X-ray structure of furin in complex with the dichlorophenylpyridine-based inhibitor 3

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