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- ChemComp-XA4: (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19... -

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Basic information

EntryDatabase: PDB chemical components / ID: XA4
NameName: (20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one

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Chemical information

Composition
Formula: C30H38N8O2 / Number of atoms: 78 / Formula weight: 542.675 / Formal charge: 0
Others

7kxz

Type: non-polymer / PDB classification: HETAIN / Three letter code: XA4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXZ
History
Create componentDec 7, 2020
Initial releaseJan 19, 2022
External linksUniChem / ChemSpider / BindingDB / 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

ACDLabs 12.01c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
CACTVS 3.385C[CH]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2=O)CN6CCN(CC6)C)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6CCN(CC6)C)C)C

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InChI

InChI 1.03InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1

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InChIKey

InChI 1.03AIQBYZOTCIQTGW-HXUWFJFHSA-N

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PDB entries

Showing all 2 items

PDB-7kxz:
Active conformation of EGFR kinase in complex with BI-4020

PDB-7ky0:
Inactive conformation of EGFR (T790M/V948R) kinase in complex with BI-4020

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