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- ChemComp-KHF: PCO-371 -

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Basic information

EntryDatabase: PDB chemical components / ID: KHF
NameName: pco-371
Synonyms: 1-[3,5-dimethyl-4-[2-[[4-oxidanylidene-2-[4-(trifluoromethyloxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethyl-imidazolidine-2,4-dione

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Chemical information

Composition
Formula: C29H32F3N5O6S / Number of atoms: 76 / Formula weight: 635.654 / Formal charge: 0
Others

8gw8

Type: non-polymer / PDB classification: HETAIN / Three letter code: KHF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8GW8
History
Create componentSep 21, 2022
Initial releaseJun 14, 2023
Modify nameSep 15, 2023
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / SureChEMBL / 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 3.385Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C

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SMILES CANONICAL

CACTVS 3.385Cc1cc(cc(C)c1CC[S](=O)(=O)N2CCC3(CC2)N=C(NC3=O)c4ccc(OC(F)(F)F)cc4)N5C(=O)NC(=O)C5(C)C
OpenEye OEToolkits 2.0.7Cc1cc(cc(c1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)c4ccc(cc4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C

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InChI

InChI 1.06InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

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InChIKey

InChI 1.06LDZJFVOUPUFOHX-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8gw8:
the human PTH1 receptor bound to an intracellular biased agonist

PDB-8jr9:
Small molecule agonist (PCO371) bound to human parathyroid hormone receptor type 1 (PTH1R)

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