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- ChemComp-PMW: methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,... -

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Basic information

EntryDatabase: PDB chemical components / ID: PMW
NameName: methyl (2R)-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,7,10,12-pentaen-9-yl]butanoate

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Chemical information

Composition
Formula: C22H23ClN4O2S / Number of atoms: 53 / Formula weight: 442.962 / Formal charge: 0
Others

6ytm

Type: non-polymer / PDB classification: HETAIN / Three letter code: PMW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6YTM
History
Create componentApr 26, 2020
Initial releaseMay 27, 2020
Modify aromatic flagSep 18, 2023
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

CACTVS 3.385CC[CH]([CH]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC
OpenEye OEToolkits 2.0.7CCC(C1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H]([C@@H]1N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)OC
OpenEye OEToolkits 2.0.7CC[C@H]([C@H]1c2nnc(n2-c3c(c(c(s3)C)C)C(=N1)c4ccc(cc4)Cl)C)C(=O)OC

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InChI

InChI 1.06InChI=1S/C22H23ClN4O2S/c1-6-16(22(28)29-5)19-20-26-25-13(4)27(20)21-17(11(2)12(3)30-21)18(24-19)14-7-9-15(23)10-8-14/h7-10,16,19H,6H2,1-5H3/t16-,19+/m1/s1

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InChIKey

InChI 1.06WLKVOOMXHSBIOW-APWZRJJASA-N

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PDB entries

Showing all 1 items

PDB-6ytm:
Human Brd2(BD2) L383V mutant in complex with ET-JQ1-OMe

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