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- ChemComp-YOS: [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: YOS
NameName: [(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid

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Chemical information

Composition
Formula: C27H30FN3O3 / Number of atoms: 64 / Formula weight: 463.544 / Formal charge: 0
Others

7m2f

Type: non-polymer / PDB classification: HETAIN / Three letter code: YOS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7M2F
History
Create componentMar 18, 2021
Initial releaseJul 7, 2021
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 12.01Fc1cc(c(OC)cc1)c1ccnc2[NH]c(cc12)C1=CCN(CC1)C1CCC(CC(=O)O)CC1
CACTVS 3.385COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[CH]5CC[CH](CC5)CC(O)=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1c2ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(=O)O)F

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SMILES CANONICAL

CACTVS 3.385COc1ccc(F)cc1c2ccnc3[nH]c(cc23)C4=CCN(CC4)[C@H]5CC[C@@H](CC5)CC(O)=O
OpenEye OEToolkits 2.0.7COc1ccc(cc1c2ccnc3c2cc([nH]3)C4=CCN(CC4)C5CCC(CC5)CC(=O)O)F

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InChI

InChI 1.03InChI=1S/C27H30FN3O3/c1-34-25-7-4-19(28)15-22(25)21-8-11-29-27-23(21)16-24(30-27)18-9-12-31(13-10-18)20-5-2-17(3-6-20)14-26(32)33/h4,7-9,11,15-17,20H,2-3,5-6,10,12-14H2,1H3,(H,29,30)(H,32,33)/t17-,20-

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InChIKey

InChI 1.03DZZGVCFHAAYUAE-IRJFHVNHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1r,4r)-4-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydropyridin-1(2H)-yl}cyclohexyl]acetic acid
OpenEye OEToolkits 2.0.72-[4-[4-[4-(5-fluoranyl-2-methoxy-phenyl)-1~{H}-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2~{H}-pyridin-1-yl]cyclohexyl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-7m2f:
CDK2 with compound 14 inhibitor with carboxylate

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