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- ChemComp-R1R: [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-prop... -

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Basic information

EntryDatabase: PDB chemical components / ID: R1R
NameName: [2-[2-[[1-[4-[(1S)-1-[[5-fluoranyl-4-[(4S)-2-oxidanylidene-4-propan-2-yl-1,3-oxazolidin-3-yl]pyrimidin-2-yl]amino]ethyl]phenyl]piperidin-4-yl]sulfamoyl]ethylsulfanylmethyl]-3-oxidanylidene-propyl]-trimethyl-azanium

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Chemical information

Composition
Formula: C32H49FN7O5S2 / Number of atoms: 96 / Formula weight: 694.904 / Formal charge: 1
Others

8hb9

Type: non-polymer / PDB classification: HETAIN / Three letter code: R1R / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8HB9
History
Create componentNov 22, 2022
Modify leaving atom flagDec 30, 2022
Initial releaseMay 24, 2023
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 3.385CC(C)[CH]1COC(=O)N1c2nc(N[CH](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F
OpenEye OEToolkits 2.0.7CC(C)C1COC(=O)N1c2c(cnc(n2)NC(C)c3ccc(cc3)N4CCC(CC4)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)F

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@H]1COC(=O)N1c2nc(N[C@@H](C)c3ccc(cc3)N4CCC(CC4)N[S](=O)(=O)CCSCC(C[N+](C)(C)C)C=O)ncc2F
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)N2CCC(CC2)NS(=O)(=O)CCSCC(C[N+](C)(C)C)C=O)Nc3ncc(c(n3)N4[C@H](COC4=O)C(C)C)F

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InChI

InChI 1.06InChI=1S/C32H49FN7O5S2/c1-22(2)29-20-45-32(42)39(29)30-28(33)17-34-31(36-30)35-23(3)25-7-9-27(10-8-25)38-13-11-26(12-14-38)37-47(43,44)16-15-46-21-24(19-41)18-40(4,5)6/h7-10,17,19,22-24,26,29,37H,11-16,18,20-21H2,1-6H3,(H,34,35,36)/q+1/t23-,24?,29+/m0/s1

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InChIKey

InChI 1.06LCIIBZXZTLMNNC-QFTSJRPJSA-N

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PDB entries

Showing all 1 items

PDB-8hb9:
Crystal Structure of Human IDH1 R132H Mutant in Complex with NADPH and Compound IHMT-IDH1-053

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