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- ChemComp-Z7H: N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(py... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z7H
NameName: N-{3,5-dichloro-4-[4-methoxy-3-(propan-2-yl)phenoxy]phenyl}-2-(pyridin-3-yl)acetamide

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Chemical information

Composition
Formula: C23H22Cl2N2O3 / Number of atoms: 52 / Formula weight: 445.338 / Formal charge: 0
Others

7kxe

Type: non-polymer / PDB classification: HETAIN / Three letter code: Z7H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7KXE
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(cnccc1)CC(Nc3cc(c(Oc2ccc(c(c2)C(C)C)OC)c(c3)Cl)Cl)=O
CACTVS 3.385COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Oc2c(Cl)cc(NC(=O)Cc3cccnc3)cc2Cl)cc1C(C)C
OpenEye OEToolkits 2.0.7CC(C)c1cc(ccc1OC)Oc2c(cc(cc2Cl)NC(=O)Cc3cccnc3)Cl

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InChI

InChI 1.03InChI=1S/C23H22Cl2N2O3/c1-14(2)18-12-17(6-7-21(18)29-3)30-23-19(24)10-16(11-20(23)25)27-22(28)9-15-5-4-8-26-13-15/h4-8,10-14H,9H2,1-3H3,(H,27,28)

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InChIKey

InChI 1.03NSQNWKUVCNRXBW-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7kxe:
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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