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- ChemComp-I6T: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: I6T
NameName: (3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
Synonyms: (1R,6R)-3-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-8-oxa-3-azabicyclo[4.2.0]octan-7-one

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Chemical information

Composition
Formula: C29H34ClN5O3 / Number of atoms: 72 / Formula weight: 536.065 / Formal charge: 0
Others

7tle

Type: non-polymer / PDB classification: HETAIN / Three letter code: I6T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7TLE
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 12.01CN1CCCC1COc1nc2CN(CCc2c(n1)N1CCC(C=O)C(O)C1)c1cccc2cccc(Cl)c21
CACTVS 3.385CN1CCC[CH]1COc2nc3CN(CCc3c(n2)N4CC[CH](C=O)[CH](O)C4)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCCC1COc2nc3c(c(n2)N4CCC(C(C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl

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SMILES CANONICAL

CACTVS 3.385CN1CCC[C@H]1COc2nc3CN(CCc3c(n2)N4CC[C@@H](C=O)[C@@H](O)C4)c5cccc6cccc(Cl)c56
OpenEye OEToolkits 2.0.7CN1CCC[C@H]1COc2nc3c(c(n2)N4CC[C@H]([C@H](C4)O)C=O)CCN(C3)c5cccc6c5c(ccc6)Cl

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InChI

InChI 1.03InChI=1S/C29H34ClN5O3/c1-33-12-4-7-21(33)18-38-29-31-24-15-34(25-9-3-6-19-5-2-8-23(30)27(19)25)14-11-22(24)28(32-29)35-13-10-20(17-36)26(37)16-35/h2-3,5-6,8-9,17,20-21,26,37H,4,7,10-16,18H2,1H3/t20-,21-,26-/m0/s1

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InChIKey

InChI 1.03OHQUOAFNABRPNR-WOVHNISZSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R)-1-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-3-hydroxypiperidine-4-carbaldehyde
OpenEye OEToolkits 2.0.7(3~{R},4~{R})-1-[7-(8-chloranylnaphthalen-1-yl)-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-4-yl]-3-oxidanyl-piperidine-4-carbaldehyde

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PDB entries

Showing all 1 items

PDB-7tle:
Crystal Structure of small molecule beta-lactone 1 covalently bound to K-Ras(G12S)

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