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- ChemComp-VEW: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulf... -

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Basic information

EntryDatabase: PDB chemical components / ID: VEW
NameName: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[(3-methylsulfonylphenyl)sulfamoyl]-1-oxidanylidene-3H-isoindol-5-yl]-4-methyl-1,3-thiazol-2-yl]ethanamide

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Chemical information

Composition
Formula: C26H28N4O6S3 / Number of atoms: 67 / Formula weight: 588.719 / Formal charge: 0
Others

7ois

Type: non-polymer / PDB classification: HETAIN / Three letter code: VEW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OIS
History
Create componentMay 12, 2021
Initial releaseJul 14, 2021
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)C(C)C5CC5

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SMILES CANONICAL

CACTVS 3.385C[C@@H](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4cccc(c4)[S](C)(=O)=O)c5sc(NC(C)=O)nc5C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4cccc(c4)S(=O)(=O)C)C(=O)N(C3)[C@@H](C)C5CC5

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InChI

InChI 1.03InChI=1S/C26H28N4O6S3/c1-14-24(37-26(27-14)28-16(3)31)18-10-19-13-30(15(2)17-8-9-17)25(32)23(19)22(11-18)39(35,36)29-20-6-5-7-21(12-20)38(4,33)34/h5-7,10-12,15,17,29H,8-9,13H2,1-4H3,(H,27,28,31)/t15-/m0/s1

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InChIKey

InChI 1.03CZHFAPKIYABWLB-HNNXBMFYSA-N

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PDB entries

Showing all 1 items

PDB-7ois:
mPI3Kd in complex with compound 7

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