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- ChemComp-6SS: (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorany... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SS
NameName: (3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

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Chemical information

Composition
Formula: C27H26Cl2FN3O2 / Number of atoms: 61 / Formula weight: 514.419 / Formal charge: 0
Others

5lay

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LAY
History
Create componentJun 15, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CCOc1cccc(CN2[CH](C)[CH](N)[CH](c3cccc(Cl)c3F)[C]24C(=O)Nc5cc(Cl)ccc45)c1
OpenEye OEToolkits 2.0.5CCOc1cccc(c1)CN2C(C(C(C23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C

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SMILES CANONICAL

CACTVS 3.385CCOc1cccc(CN2[C@@H](C)[C@@H](N)[C@H](c3cccc(Cl)c3F)[C@]24C(=O)Nc5cc(Cl)ccc45)c1
OpenEye OEToolkits 2.0.5CCOc1cccc(c1)CN2[C@H]([C@H]([C@@H]([C@@]23c4ccc(cc4NC3=O)Cl)c5cccc(c5F)Cl)N)C

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InChI

InChI 1.03InChI=1S/C27H26Cl2FN3O2/c1-3-35-18-7-4-6-16(12-18)14-33-15(2)25(31)23(19-8-5-9-21(29)24(19)30)27(33)20-11-10-17(28)13-22(20)32-26(27)34/h4-13,15,23,25H,3,14,31H2,1-2H3,(H,32,34)/t15-,23-,25+,27+/m0/s1

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InChIKey

InChI 1.03VTZPRLPCZBTKSH-VFICKSILSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5(3~{S},3'~{S},4'~{S},5'~{S})-4'-azanyl-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-1'-[(3-ethoxyphenyl)methyl]-5'-methyl-spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

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PDB entries

Showing all 1 items

PDB-5lay:
Discovery of New Natural-product-inspired Spiro-oxindole Compounds as Orally Active Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 6g

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