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- ChemComp-I7H: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: I7H
NameName: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
Synonyms: (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one

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Chemical information

Composition
Formula: C31H31ClFN5O3 / Number of atoms: 72 / Formula weight: 576.061 / Formal charge: 0
Others

7tlg

Type: non-polymer / PDB classification: HETAIN / Three letter code: I7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TLG
History
Create componentJan 20, 2022
Modify synonymsJan 21, 2022
Initial releaseAug 3, 2022
External linksUniChem / ChemSpider / 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 12.01Clc1cccc2cccc(c12)c1ncc2c(nc(nc2N2CCC(C=O)C(O)C2)OCC23CCCN3CCC2)c1F
CACTVS 3.385O[CH]1CN(CC[CH]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CCC(C(C7)O)C=O)F)Cl

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CN(CC[C@H]1C=O)c2nc(OCC34CCCN3CCC4)nc5c(F)c(ncc25)c6cccc7cccc(Cl)c67
OpenEye OEToolkits 2.0.7c1cc2cccc(c2c(c1)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CCC6)N7CC[C@H]([C@H](C7)O)C=O)F)Cl

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InChI

InChI 1.03InChI=1S/C31H31ClFN5O3/c32-23-8-2-6-19-5-1-7-21(25(19)23)27-26(33)28-22(15-34-27)29(37-14-9-20(17-39)24(40)16-37)36-30(35-28)41-18-31-10-3-12-38(31)13-4-11-31/h1-2,5-8,15,17,20,24,40H,3-4,9-14,16,18H2/t20-,24-/m0/s1

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InChIKey

InChI 1.03RPIUZJUOPXFSFA-RDPSFJRHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(4S,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
OpenEye OEToolkits 2.0.7(3~{R},4~{R})-1-[7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxidanyl-piperidine-4-carbaldehyde

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PDB entries

Showing all 1 items

PDB-7tlg:
Crystal Structure of small molecule beta-lactone 5 covalently bound to K-Ras(G12S)

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