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- ChemComp-G45: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyran... -

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Basic information

EntryDatabase: PDB chemical components / ID: G45
NameName: 5-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide

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Chemical information

Composition
Formula: C24H24N6O3S2 / Number of atoms: 59 / Formula weight: 508.616 / Formal charge: 0
Others

5gvk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G45 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5GVK
History
Create componentSep 14, 2016
Initial releaseJul 12, 2017
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

CACTVS 3.385CC(C)[C]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N

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SMILES CANONICAL

CACTVS 3.385CC(C)[C@]1(c2cc(cc(c2)c3sc(cc3)[S](=O)(=O)N(C)C)C#N)C(=C(N)Oc4n[nH]c(C)c14)C#N
OpenEye OEToolkits 2.0.6Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)S(=O)(=O)N(C)C)C#N)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C24H24N6O3S2/c1-13(2)24(18(12-26)22(27)33-23-21(24)14(3)28-29-23)17-9-15(11-25)8-16(10-17)19-6-7-20(34-19)35(31,32)30(4)5/h6-10,13H,27H2,1-5H3,(H,28,29)/t24-/m0/s1

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InChIKey

InChI 1.03KSCQEXGCEZGBHT-DEOSSOPVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.65-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]-~{N},~{N}-dimethyl-thiophene-2-sulfonamide

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PDB entries

Showing all 1 items

PDB-5gvk:
Plasmodium vivax SHMT bound with PLP-glycine and GS256

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