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- ChemComp-99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 99S
NameName: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate

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Chemical information

Composition
Formula: C24H21N5O3S / Number of atoms: 54 / Formula weight: 459.52 / Formal charge: 0
Others

4tmr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 99S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4TMR
History
Create componentJun 9, 2014
Modify descriptorSep 5, 2014
Initial releaseMar 25, 2015
External linksUniChem / ChemSpider / Brenda / PubChem / ZINC / 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 12.01N#CC2=C(Oc1nnc(c1C2(c4cc(C#N)cc(c3sc(C(=O)OC)cc3)c4)C(C)C)C)N
CACTVS 3.385COC(=O)c1sc(cc1)c2cc(cc(c2)[C]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
OpenEye OEToolkits 1.9.2Cc1c2c(n[nH]1)OC(=C(C2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N

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SMILES CANONICAL

CACTVS 3.385COC(=O)c1sc(cc1)c2cc(cc(c2)[C@@]3(C(C)C)C(=C(N)Oc4n[nH]c(C)c34)C#N)C#N
OpenEye OEToolkits 1.9.2Cc1c2c(n[nH]1)OC(=C([C@@]2(c3cc(cc(c3)c4ccc(s4)C(=O)OC)C#N)C(C)C)C#N)N

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InChI

InChI 1.03InChI=1S/C24H21N5O3S/c1-12(2)24(17(11-26)21(27)32-22-20(24)13(3)28-29-22)16-8-14(10-25)7-15(9-16)18-5-6-19(33-18)23(30)31-4/h5-9,12H,27H2,1-4H3,(H,28,29)/t24-/m0/s1

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InChIKey

InChI 1.03CTJJXDPGSNOYMV-DEOSSOPVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate
OpenEye OEToolkits 1.9.2methyl 5-[3-[(4S)-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazol-4-yl]-5-cyano-phenyl]thiophene-2-carboxylate

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PDB entries

Showing all 1 items

PDB-4tmr:
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .

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