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- ChemComp-L8X: methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3... -

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Basic information

EntryDatabase: PDB chemical components / ID: L8X
NameName: methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate

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Chemical information

Composition
Formula: C23H21ClN2O5 / Number of atoms: 52 / Formula weight: 440.876 / Formal charge: 0
Others

7u4n

Type: non-polymer / PDB classification: HETAIN / Three letter code: L8X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7U4N
History
Create componentMar 1, 2022
Initial releaseDec 7, 2022
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 12.01O=C(OC)c1ccc(cc1)C1c2[NH]c3ccccc3c2CC(C(=O)OC)N1C(=O)CCl
CACTVS 3.385COC(=O)[CH]1Cc2c([nH]c3ccccc23)[CH](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC(N2C(=O)CCl)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](N1C(=O)CCl)c4ccc(cc4)C(=O)OC
OpenEye OEToolkits 2.0.7COC(=O)c1ccc(cc1)[C@H]2c3c(c4ccccc4[nH]3)C[C@@H](N2C(=O)CCl)C(=O)OC

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InChI

InChI 1.03InChI=1S/C23H21ClN2O5/c1-30-22(28)14-9-7-13(8-10-14)21-20-16(15-5-3-4-6-17(15)25-20)11-18(23(29)31-2)26(21)19(27)12-24/h3-10,18,21,25H,11-12H2,1-2H3/t18-,21+/m1/s1

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InChIKey

InChI 1.03TXJZRSRTYPUYRW-NQIIRXRSSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (1S,3R)-2-(chloroacetyl)-1-[4-(methoxycarbonyl)phenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylate
OpenEye OEToolkits 2.0.7methyl (1~{S},3~{R})-2-(2-chloranylethanoyl)-1-(4-methoxycarbonylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

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PDB entries

Showing all 1 items

PDB-7u4n:
Crystal structure of human GPX4-U46C in complex with RSL3

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