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- ChemComp-5UT: 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5UT
NameName: 1-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

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Chemical information

Composition
Formula: C22H29ClN4O3 / Number of atoms: 59 / Formula weight: 432.944 / Formal charge: 0
Others

5f2e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5UT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F2E
History
Create componentDec 3, 2015
Initial releaseJan 13, 2016
External linksUniChem / ChemSpider / BindingDB / ChemicalBook / 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

CACTVS 3.385CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
OpenEye OEToolkits 2.0.4CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CC1(CC1)c2cc(NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C)c(O)cc2Cl
OpenEye OEToolkits 2.0.4CC1(CC1)c2cc(c(cc2Cl)O)NCC(=O)N3CCN(CC3)C4CN(C4)C(=O)C=C

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InChI

InChI 1.03InChI=1S/C22H29ClN4O3/c1-3-20(29)27-13-15(14-27)25-6-8-26(9-7-25)21(30)12-24-18-10-16(22(2)4-5-22)17(23)11-19(18)28/h3,10-11,15,24,28H,1,4-9,12-14H2,2H3

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InChIKey

InChI 1.03IPFOCHMOYUMURK-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-[3-[4-[2-[[4-chloranyl-5-(1-methylcyclopropyl)-2-oxidanyl-phenyl]amino]ethanoyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-5f2e:
Crystal Structure of small molecule ARS-853 covalently bound to K-Ras G12C

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