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- ChemComp-G5U: N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrro... -

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Basic information

EntryDatabase: PDB chemical components / ID: G5U
NameName: N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide

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Chemical information

Composition
Formula: C27H42N6O3 / Number of atoms: 78 / Formula weight: 498.661 / Formal charge: 0
Others

7t7l

Type: non-polymer / PDB classification: HETAIN / Three letter code: G5U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7T7L
History
Create componentDec 16, 2021
Initial releaseJul 6, 2022
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

ACDLabs 12.01CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
CACTVS 3.385CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4

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SMILES CANONICAL

CACTVS 3.385CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1
OpenEye OEToolkits 2.0.7CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4

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InChI

InChI 1.03InChI=1S/C27H42N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34)

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InChIKey

InChI 1.03GCPRIPZOIVSIDT-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)propanamide
OpenEye OEToolkits 2.0.7~{N}-[6-methoxy-4-[(1-propan-2-ylpiperidin-4-yl)amino]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-2-yl]propanamide

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PDB entries

Showing all 2 items

PDB-7t7l:
Structure of human G9a SET-domain (EHMT2) in complex with covalent inhibitor (Compound 1)

PDB-7t7m:
Structure of human GLP SET-domain (EHMT1) in complex with covalent inhibitor (Compound 1)

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