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- ChemComp-UK1: 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5... -

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Basic information

EntryDatabase: PDB chemical components / ID: UK1
NameName: 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H- ...Name: 3-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one

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Chemical information

Composition
Formula: C47H49F2N11O5 / Number of atoms: 114 / Formula weight: 885.959 / Formal charge: 0
Others

6x19

Type: non-polymer / PDB classification: HETAIN / Three letter code: UK1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6X19
History
Create componentMay 19, 2020
Initial releaseSep 9, 2020
External linksUniChem / ChemSpider / 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 12.01c1(cc(cc(c1F)C)n7c(c2c(CCN(C2C)C(c5cc3c(ccc(c3)N4CCOC(C4)(C)C)n5C(CCC)C6=NOC(N6)=O)=O)n7)N8C=CN(C8=O)c9c(c%10c(cc9)n(C)nc%10)F)C
CACTVS 3.385CCC[CH](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[CH]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10
OpenEye OEToolkits 2.0.7CCCC(C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)C4C)N1CCOC(C1)(C)C

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SMILES CANONICAL

CACTVS 3.385CCC[C@H](n1c2ccc(cc2cc1C(=O)N3CCc4nn(c5cc(C)c(F)c(C)c5)c(N6C=CN(C6=O)c7ccc8n(C)ncc8c7F)c4[C@@H]3C)N9CCOC(C)(C)C9)C%10=NOC(=O)N%10
OpenEye OEToolkits 2.0.7CCC[C@@H](C1=NOC(=O)N1)n2c3ccc(cc3cc2C(=O)N4CCc5c(c(n(n5)c6cc(c(c(c6)C)F)C)N7C=CN(C7=O)c8ccc9c(c8F)cnn9C)[C@@H]4C)N1CCOC(C1)(C)C

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InChI

InChI 1.03InChI=1S/C47H49F2N11O5/c1-8-9-37(42-51-45(62)65-53-42)59-34-11-10-30(55-18-19-64-47(5,6)25-55)22-29(34)23-38(59)44(61)56-15-14-33-39(28(56)4)43(60(52-33)31-20-26(2)40(48)27(3)21-31)58-17-16-57(46(58)63)36-13-12-35-32(41(36)49)24-50-54(35)7/h10-13,16-17,20-24,28,37H,8-9,14-15,18-19,25H2,1-7H3,(H,51,53,62)/t28-,37-/m0/s1

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InChIKey

InChI 1.03WUVYFHGOFAAJMK-AIJWEMPKSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{(1S)-1-[5-(2,2-dimethylmorpholin-4-yl)-2-{(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methyl-1H-indazol-5-yl)-2-oxo-2,3-dihydro-1H-imidazol-1-yl]-4-methyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-indol-1-yl]butyl}-1,2,4-oxadiazol-5(4H)-one
OpenEye OEToolkits 2.0.73-[(1~{S})-1-[5-(2,2-dimethylmorpholin-4-yl)-2-[[(4~{S})-2-(4-fluoranyl-3,5-dimethyl-phenyl)-3-[3-(4-fluoranyl-1-methyl-indazol-5-yl)-2-oxidanylidene-imidazol-1-yl]-4-methyl-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]carbonyl]indol-1-yl]butyl]-4~{H}-1,2,4-oxadiazol-5-one

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PDB entries

Showing all 1 items

PDB-6x19:
Non peptide agonist CHU-128, bound to Glucagon-Like peptide-1 (GLP-1) Receptor

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