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- ChemComp-V4T: 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: V4T
NameName: 1-[(4R,7S)-12-chloro-14-fluoro-13-(2-fluoro-6-hydroxyphenyl)-4-methyl-10-oxa-2,5,16,18-tetrazatetracyclo[9.7.1.0^(2,7).0^(15,19)]nonadeca-1(18),11,13,15(19),16-pentaen-5-en-1-one-yl]prop-2
Synonyms: 146250992

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Chemical information

Composition
Formula: C24H21ClF2N4O3 / Number of atoms: 55 / Formula weight: 486.898 / Formal charge: 0
Others

7o70

Type: non-polymer / PDB classification: HETAIN / Three letter code: V4T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O70
History
Create componentApr 12, 2021
Initial releaseApr 20, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 3.385C[CH]1CN2[CH](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C
OpenEye OEToolkits 2.0.7CC1CN2c3c4c(c(c(c(c4OCCC2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1CN2[C@@H](CCOc3c(Cl)c(c(F)c4ncnc2c34)c5c(O)cccc5F)CN1C(=O)C=C
OpenEye OEToolkits 2.0.7C[C@@H]1CN2c3c4c(c(c(c(c4OCC[C@H]2CN1C(=O)C=C)Cl)c5c(cccc5F)O)F)ncn3

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InChI

InChI 1.03InChI=1S/C24H21ClF2N4O3/c1-3-16(33)30-10-13-7-8-34-23-19-22(28-11-29-24(19)31(13)9-12(30)2)21(27)18(20(23)25)17-14(26)5-4-6-15(17)32/h3-6,11-13,32H,1,7-10H2,2H3/t12-,13+/m1/s1

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InChIKey

InChI 1.03KYVBBJIEKCCZTM-OLZOCXBDSA-N

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PDB entries

Showing all 1 items

PDB-7o70:
KRasG12C ligand complex

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