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- ChemComp-VEQ: N-[5-[2-[(1S)-1-cyclopropylethyl]-7-[[4-[(dimethylamino)methyl]ph... -

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Basic information

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

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Chemical information

Composition
Formula: C28H33N5O4S2 / Number of atoms: 72 / Formula weight: 567.723 / Formal charge: 0
Others

7oi4

Type: non-polymer / PDB classification: HETAIN / Three letter code: VEQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7OI4
History
Create componentMay 11, 2021
Initial releaseJul 14, 2021
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 3.385C[CH](C1CC1)N2Cc3cc(cc(c3C2=O)[S](=O)(=O)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4ccc(cc4)CN(C)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)Nc4ccc(CN(C)C)cc4)c5sc(NC(C)=O)nc5C
OpenEye OEToolkits 2.0.7Cc1c(sc(n1)NC(=O)C)c2cc3c(c(c2)S(=O)(=O)Nc4ccc(cc4)CN(C)C)C(=O)N(C3)[C@@H](C)C5CC5

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InChI

InChI 1.03InChI=1S/C28H33N5O4S2/c1-16-26(38-28(29-16)30-18(3)34)21-12-22-15-33(17(2)20-8-9-20)27(35)25(22)24(13-21)39(36,37)31-23-10-6-19(7-11-23)14-32(4)5/h6-7,10-13,17,20,31H,8-9,14-15H2,1-5H3,(H,29,30,34)/t17-/m0/s1

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InChIKey

InChI 1.03OMXQWLDNOXGCSM-KRWDZBQOSA-N

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PDB entries

Showing all 1 items

PDB-7oi4:
mPI3Kd in complex with compound 12

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