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- ChemComp-ND1: (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-... -

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Basic information

EntryDatabase: PDB chemical components / ID: ND1
NameName: (2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide

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Chemical information

Composition
Formula: C30H29F4N5O2 / Number of atoms: 70 / Formula weight: 567.577 / Formal charge: 0
Others

6owc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ND1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OWC
History
Create componentMay 10, 2019
Initial releaseJun 19, 2019
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 12.01c1cc(cnc1OCCNC[C@H]=[C@H]C(N(C)C)=O)\C(=C(/c2ccccc2)CC(F)(F)F)c4cc3c(F)nnc3cc4
CACTVS 3.385CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3
OpenEye OEToolkits 2.0.7CN(C)C(=O)C=CCNCCOc1ccc(cn1)C(=C(CC(F)(F)F)c2ccccc2)c3ccc4c(c3)c([nH]n4)F

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)\C=C/CNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)c2ccccc2)c3ccc4n[nH]c(F)c4c3
OpenEye OEToolkits 2.0.7CN(C)C(=O)C=CCNCCOc1ccc(cn1)/C(=C(/CC(F)(F)F)\c2ccccc2)/c3ccc4c(c3)c([nH]n4)F

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InChI

InChI 1.03InChI=1S/C30H29F4N5O2/c1-39(2)27(40)9-6-14-35-15-16-41-26-13-11-22(19-36-26)28(21-10-12-25-23(17-21)29(31)38-37-25)24(18-30(32,33)34)20-7-4-3-5-8-20/h3-13,17,19,35H,14-16,18H2,1-2H3,(H,37,38)/b9-6?,28-24-

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InChIKey

InChI 1.03JPFTZIJTXCHJNE-LTZHIIGJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2Z)-N,N-dimethyl-4-{[2-({5-[(1Z)-4,4,4-trifluoro-1-(3-fluoro-2H-indazol-5-yl)-2-phenylbut-1-en-1-yl]pyridin-2-yl}oxy)ethyl]amino}but-2-enamide
OpenEye OEToolkits 2.0.7~{N},~{N}-dimethyl-4-[2-[5-[(~{Z})-4,4,4-tris(fluoranyl)-1-(3-fluoranyl-2~{H}-indazol-5-yl)-2-phenyl-but-1-enyl]pyridin-2-yl]oxyethylamino]but-2-enamide

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PDB entries

Showing all 1 items

PDB-6owc:
Mutant estrogen receptor alpha (ERa) Y537S covalently bound to H3B-6545.

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