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- ChemComp-EZF: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene... -

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Basic information

EntryDatabase: PDB chemical components / ID: EZF
NameName: methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate

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Chemical information

Composition
Formula: C28H31ClN6O4 / Number of atoms: 70 / Formula weight: 551.037 / Formal charge: 0
Others

6m1k

Type: non-polymer / PDB classification: HETAIN / Three letter code: EZF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6M1K
History
Create componentFeb 27, 2020
Initial releaseMar 10, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / SureChEMBL / 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 3.385COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
OpenEye OEToolkits 2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1ccc(CN2CCC(O)(CC2)CN3C=Nc4c(nn(C)c4c5ccc(CN)cc5)C3=O)c(Cl)c1
OpenEye OEToolkits 2.0.7Cn1c(c2c(n1)C(=O)N(C=N2)CC3(CCN(CC3)Cc4ccc(cc4Cl)C(=O)OC)O)c5ccc(cc5)CN

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InChI

InChI 1.03InChI=1S/C28H31ClN6O4/c1-33-25(19-5-3-18(14-30)4-6-19)23-24(32-33)26(36)35(17-31-23)16-28(38)9-11-34(12-10-28)15-21-8-7-20(13-22(21)29)27(37)39-2/h3-8,13,17,38H,9-12,14-16,30H2,1-2H3

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InChIKey

InChI 1.03AQZDRXXVFOYWHG-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-6m1k:
USP7 in complex with a novel inhibitor

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