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- ChemComp-V58: phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]a... -

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Basic information

EntryDatabase: PDB chemical components / ID: V58
NameName: phenyl 2-[[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-phenyl]amino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate

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Chemical information

Composition
Formula: C33H34N6O3 / Number of atoms: 76 / Formula weight: 562.661 / Formal charge: 0
Others

7oab
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: V58 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OAB
History
Create componentApr 14, 2021
Initial releaseMay 3, 2023
External linksUniChem / ChemSpider / 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 3.385COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)C(=O)Oc6ccccc6

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1Nc2ncc(C(=O)Oc3ccccc3)c(n2)c4c[nH]c5ccccc45)N6CCC(CC6)N(C)C
OpenEye OEToolkits 2.0.7CN(C)C1CCN(CC1)c2ccc(c(c2)OC)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)C(=O)Oc6ccccc6

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InChI

InChI 1.03InChI=1S/C33H34N6O3/c1-38(2)22-15-17-39(18-16-22)23-13-14-29(30(19-23)41-3)36-33-35-21-27(32(40)42-24-9-5-4-6-10-24)31(37-33)26-20-34-28-12-8-7-11-25(26)28/h4-14,19-22,34H,15-18H2,1-3H3,(H,35,36,37)

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InChIKey

InChI 1.03PTQTXSUYGYJJKM-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7zyq:
Crystal Structure of EGFR-T790M/V948R in Complex with Reversible Aminopyrimidine 13

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