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- ChemComp-Z7I: N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phe... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z7I
NameName: N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide

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Chemical information

Composition
Formula: C23H29Cl2N3O5S / Number of atoms: 63 / Formula weight: 530.464 / Formal charge: 0
Others

7kxf

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z7I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXF
History
Create componentDec 4, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / ChEMBL / 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

ACDLabs 12.01c1(c(ncc(c1)Oc2c(Cl)cc(cc2Cl)NC(=O)CC3CCN(S(C)(=O)=O)CC3)OC)C(C)C
CACTVS 3.385COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(cnc1OC)Oc2c(cc(cc2Cl)NC(=O)CC3CCN(CC3)S(=O)(=O)C)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ncc(Oc2c(Cl)cc(NC(=O)CC3CCN(CC3)[S](C)(=O)=O)cc2Cl)cc1C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(cnc1OC)Oc2c(cc(cc2Cl)NC(=O)CC3CCN(CC3)S(=O)(=O)C)Cl

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InChI

InChI 1.03InChI=1S/C23H29Cl2N3O5S/c1-14(2)18-12-17(13-26-23(18)32-3)33-22-19(24)10-16(11-20(22)25)27-21(29)9-15-5-7-28(8-6-15)34(4,30)31/h10-15H,5-9H2,1-4H3,(H,27,29)

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InChIKey

InChI 1.03CMWKFXBFRJPOBS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(3,5-dichloro-4-{[6-methoxy-5-(propan-2-yl)pyridin-3-yl]oxy}phenyl)-2-[1-(methylsulfonyl)piperidin-4-yl]acetamide
OpenEye OEToolkits 2.0.7~{N}-[3,5-bis(chloranyl)-4-(6-methoxy-5-propan-2-yl-pyridin-3-yl)oxy-phenyl]-2-(1-methylsulfonylpiperidin-4-yl)ethanamide

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PDB entries

Showing all 1 items

PDB-7kxf:
CRYSTAL STRUCTURE OF RAR-RELATED ORPHAN RECEPTOR C (NHIS-RORGT(244-487)-L6-SRC1(678-692)) IN COMPLEX WITH {3,5-DICHLORO-4-[4-METHOXY-3-(PROPAN-2-YL)PHENOXY]PHENYL}METHANOL

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