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- ChemComp-T7W: (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: T7W
NameName: (R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid
Synonyms: 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid

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Chemical information

Composition
Formula: C20H22N6O4 / Number of atoms: 52 / Formula weight: 410.426 / Formal charge: 0
Others

7bb0

Type: non-polymer / PDB classification: HETAIN / Three letter code: T7W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7BB0
History
Create componentDec 17, 2020
Modify synonymsDec 18, 2020
Initial releaseJan 12, 2022
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)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)N1Cc2c([nH]cn2)CC1c3nc(no3)c4ccncc4)CC(=O)O

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SMILES CANONICAL

CACTVS 3.385CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[C@@H]1c3onc(n3)c4ccncc4
OpenEye OEToolkits 2.0.7CC(C)(CC(=O)N1Cc2c([nH]cn2)C[C@@H]1c3nc(no3)c4ccncc4)CC(=O)O

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InChI

InChI 1.03InChI=1S/C20H22N6O4/c1-20(2,9-17(28)29)8-16(27)26-10-14-13(22-11-23-14)7-15(26)19-24-18(25-30-19)12-3-5-21-6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,22,23)(H,28,29)/t15-/m1/s1

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InChIKey

InChI 1.03BOQIHBGLAJGBMU-OAHLLOKOSA-N

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PDB entries

Showing all 1 items

PDB-7bb0:
Crystal structure of the cAMP-dependent protein kinase A cocrystallized with NAT22-366511 and PKI (5-24)

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