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- ChemComp-U1L: 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-... -

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Basic information

EntryDatabase: PDB chemical components / ID: U1L
NameName: 4-[[(2~{S})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-~{N}-prop-2-enyl-quinazoline-2-carboxamide

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Chemical information

Composition
Formula: C15H17N5O3 / Number of atoms: 40 / Formula weight: 315.327 / Formal charge: 0
Others

8c8b

Type: non-polymer / PDB classification: HETAIN / Three letter code: U1L / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8C8B
History
Create componentJan 19, 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](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C

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SMILES CANONICAL

CACTVS 3.385C[C@H](Nc1nc(nc2ccccc12)C(=O)NCC=C)C(=O)NO
OpenEye OEToolkits 2.0.7C[C@@H](C(=O)NO)Nc1c2ccccc2nc(n1)C(=O)NCC=C

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InChI

InChI 1.06InChI=1S/C15H17N5O3/c1-3-8-16-15(22)13-18-11-7-5-4-6-10(11)12(19-13)17-9(2)14(21)20-23/h3-7,9,23H,1,8H2,2H3,(H,16,22)(H,20,21)(H,17,18,19)/t9-/m0/s1

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InChIKey

InChI 1.06ISWZNEONBBEJIZ-VIFPVBQESA-N

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PDB entries

Showing all 1 items

PDB-8c8b:
Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48).

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