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- ChemComp-7NL: 4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7NL
NameName: 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}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol

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Chemical information

Composition
Formula: C31H32F2N6O2 / Number of atoms: 73 / Formula weight: 558.622 / Formal charge: 0
Others

7rt2

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7NL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RT2
History
Create componentAug 13, 2021
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01FC1CC2(CCCN2C1)COc1nc2c(F)c(ncc2c(n1)N1CC2CCC(N2)C1)c1cc(O)cc2ccccc21
CACTVS 3.385Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)O

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SMILES CANONICAL

CACTVS 3.385Oc1cc2ccccc2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(cc2c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)O

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InChI

InChI 1.03InChI=1S/C31H32F2N6O2/c32-19-12-31(8-3-9-39(31)14-19)17-41-30-36-28-25(29(37-30)38-15-20-6-7-21(16-38)35-20)13-34-27(26(28)33)24-11-22(40)10-18-4-1-2-5-23(18)24/h1-2,4-5,10-11,13,19-21,35,40H,3,6-9,12,14-17H2/t19-,20-,21+,31+/m1/s1

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InChIKey

InChI 1.03LRWPFUDCDOHRDC-NSLMUOPJSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(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}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
OpenEye OEToolkits 2.0.74-[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]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

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PDB entries

Showing all 1 items

PDB-7rt2:
Crystal Structure of KRAS G12D with compound 25 (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}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol) bound

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