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- ChemComp-VR5: (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-f... -

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Basic information

EntryDatabase: PDB chemical components / ID: VR5
NameName: (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1- ...Name: (4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile

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Chemical information

Composition
Formula: C32H29F6N7OS / Number of atoms: 76 / Formula weight: 673.674 / Formal charge: 0
Others

8txh

Type: non-polymer / PDB classification: HETAIN / Three letter code: VR5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8TXH
History
Create componentSep 15, 2023
Initial releaseNov 8, 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

ACDLabs 12.01FC(F)(F)c1cc2c(nc(OCC34CCCN4CC(F)C3)nc2c(F)c1c1ccc(F)c2sc(N)c(C#N)c12)N1CC2CCC(N2)C1
CACTVS 3.385Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C]56CCCN5C[CH](F)C6)nc(N7C[CH]8CC[CH](C7)N8)c4cc3C(F)(F)F)c2c1C#N
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5CC6CCC(C5)N6)OCC78CCCN7CC(C8)F)C(F)(F)F)c(c(s2)N)C#N)F

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SMILES CANONICAL

CACTVS 3.385Nc1sc2c(F)ccc(c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N7C[C@H]8CC[C@@H](C7)N8)c4cc3C(F)(F)F)c2c1C#N
OpenEye OEToolkits 2.0.7c1cc(c2c(c1c3c(cc4c(c3F)nc(nc4N5C[C@H]6CC[C@@H](C5)N6)OC[C@@]78CCCN7C[C@@H](C8)F)C(F)(F)F)c(c(s2)N)C#N)F

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InChI

InChI 1.06InChI=1S/C32H29F6N7OS/c33-15-9-31(6-1-7-45(31)11-15)14-46-30-42-26-19(29(43-30)44-12-16-2-3-17(13-44)41-16)8-21(32(36,37)38)24(25(26)35)18-4-5-22(34)27-23(18)20(10-39)28(40)47-27/h4-5,8,15-17,41H,1-3,6-7,9,11-14,40H2/t15-,16-,17+,31+/m1/s1

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InChIKey

InChI 1.06KFVWCOMHUKVKIB-QHXZRSOMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4P)-2-amino-4-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-6-(trifluoromethyl)quinazolin-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
OpenEye OEToolkits 2.0.72-azanyl-4-[4-[(1~{R},5~{S})-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoranyl-1-benzothiophene-3-carbonitrile

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PDB entries

Showing all 1 items

PDB-8txh:
Crystal structure of KRAS G12D in complex with GDP and compound 14

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