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- ChemComp-U2O: (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-met... -

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Basic information

EntryDatabase: PDB chemical components / ID: U2O
NameName: (2~{R})-3-[6-chloranyl-2-(prop-2-enylamino)quinazolin-4-yl]-2-methyl-~{N}-oxidanyl-propanamide

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Chemical information

Composition
Formula: C15H17ClN4O2 / Number of atoms: 39 / Formula weight: 320.774 / Formal charge: 0
Others

8c8s

Type: non-polymer / PDB classification: HETAIN / Three letter code: U2O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C8S
History
Create componentJan 20, 2023
Initial releaseJan 31, 2024
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 3.385C[CH](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO
OpenEye OEToolkits 2.0.7CC(Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO

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SMILES CANONICAL

CACTVS 3.385C[C@H](Cc1nc(NCC=C)nc2ccc(Cl)cc12)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@H](Cc1c2cc(ccc2nc(n1)NCC=C)Cl)C(=O)NO

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InChI

InChI 1.06InChI=1S/C15H17ClN4O2/c1-3-6-17-15-18-12-5-4-10(16)8-11(12)13(19-15)7-9(2)14(21)20-22/h3-5,8-9,22H,1,6-7H2,2H3,(H,20,21)(H,17,18,19)/t9-/m1/s1

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InChIKey

InChI 1.06VGJWDXMUBQZRCH-SECBINFHSA-N

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PDB entries

Showing all 1 items

PDB-8c8s:
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).

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