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- ChemComp-CG5: (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: CG5
NameName: (9~{R},10~{R},11~{S})-~{N}-[4-[3-(4-fluorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]pyridin-2-yl]-4-(4-methoxyphenyl)-10,11-bis(oxidanyl)-1,7-diazatricyclo[7.3.0.0^{3,7}]dodeca-3,5-diene-6-carboxamide

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Chemical information

Composition
Formula: C35H34FN5O5 / Number of atoms: 80 / Formula weight: 623.673 / Formal charge: 0
Others

6f1w

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CG5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6F1W
History
Create componentNov 25, 2017
Initial releaseMar 13, 2019
External linksUniChem / ChemSpider / 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

CACTVS 3.385COc1ccc(cc1)c2cc(n3C[CH]4[CH](O)[CH](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4CC6C(C(CN6C5)O)O)c7ccc(cc7)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)c2cc(n3C[C@@H]4[C@@H](O)[C@@H](O)CN4Cc23)C(=O)Nc5cc(ccn5)c6c(onc6c7ccc(F)cc7)C(C)C
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccc(cc2)F)c3ccnc(c3)NC(=O)c4cc(c5n4C[C@@H]6[C@H]([C@H](CN6C5)O)O)c7ccc(cc7)OC

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InChI

InChI 1.03InChI=1S/C35H34FN5O5/c1-19(2)34-31(32(39-46-34)21-4-8-23(36)9-5-21)22-12-13-37-30(14-22)38-35(44)26-15-25(20-6-10-24(45-3)11-7-20)27-16-40-18-29(42)33(43)28(40)17-41(26)27/h4-15,19,28-29,33,42-43H,16-18H2,1-3H3,(H,37,38,44)/t28-,29+,33-/m1/s1

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InChIKey

InChI 1.03VRODZCFGQSWGFE-ZLWRCJDJSA-N

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PDB entries

Showing all 1 items

PDB-6f1w:
Crystal structure of human Casein Kinase I delta in complex with compound 31a

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