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- ChemComp-6IC: 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: 6IC
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)-5-ethynyl-6-fluoronaphthalen-2-ol
Synonyms: MRTX-1133

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Chemical information

Composition
Formula: C33H31F3N6O2 / Number of atoms: 75 / Formula weight: 600.633 / Formal charge: 0
Others

7rpz

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6IC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RPZ
History
Create componentAug 5, 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)cc2ccc(F)c(C#C)c21
CACTVS 3.385Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C]56CCCN5C[CH](F)C6)nc4c3F)N7C[CH]8CC[CH](C7)N8
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CC8CCC(C7)N8)F)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc2ccc(F)c(C#C)c2c(c1)c3ncc4c(nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)N7C[C@H]8CC[C@@H](C7)N8
OpenEye OEToolkits 2.0.7C#Cc1c(ccc2c1c(cc(c2)O)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7C[C@H]8CC[C@@H](C7)N8)F)F

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InChI

InChI 1.03InChI=1S/C33H31F3N6O2/c1-2-23-26(35)7-4-18-10-22(43)11-24(27(18)23)29-28(36)30-25(13-37-29)31(41-15-20-5-6-21(16-41)38-20)40-32(39-30)44-17-33-8-3-9-42(33)14-19(34)12-33/h1,4,7,10-11,13,19-21,38,43H,3,5-6,8-9,12,14-17H2/t19-,20-,21+,33+/m1/s1

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InChIKey

InChI 1.03SCLLZBIBSFTLIN-INOGPEIASA-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)-5-ethynyl-6-fluoronaphthalen-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]-5-ethynyl-6-fluoranyl-naphthalen-2-ol

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PDB entries

Showing all 4 items

PDB-7rpz:
KRAS G12D in complex with MRTX-1133

PDB-7t47:
KRAS G12D (GppCp) with MRTX-1133

PDB-7xkj:
Kras-G12D-GDP-MRTX1133 by FIB-MicroED

PDB-9bl0:
KRAS G12D Mutant KRAS 1-169 at 298 K bound to MRTX-1133

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