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- ChemComp-6SJ: 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6SJ
NameName: 2-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid

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Chemical information

Composition
Formula: C25H25Cl2N3O3 / Number of atoms: 58 / Formula weight: 486.39 / Formal charge: 0
Others

5law

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6SJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LAW
History
Create componentJun 15, 2016
Initial releaseNov 2, 2016
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

CACTVS 3.385OC(=O)CN1CC[CH]2[CH]1[CH](c3cccc(Cl)c3)[C]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46
OpenEye OEToolkits 2.0.5c1cc(cc(c1)Cl)C2C3C(CCN3CC(=O)O)N(C24c5ccc(cc5NC4=O)Cl)CC6CC6

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SMILES CANONICAL

CACTVS 3.385OC(=O)CN1CC[C@H]2[C@@H]1[C@H](c3cccc(Cl)c3)[C@@]4(N2CC5CC5)C(=O)Nc6cc(Cl)ccc46
OpenEye OEToolkits 2.0.5c1cc(cc(c1)Cl)[C@H]2[C@H]3[C@H](CCN3CC(=O)O)N([C@]24c5ccc(cc5NC4=O)Cl)CC6CC6

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InChI

InChI 1.03InChI=1S/C25H25Cl2N3O3/c26-16-3-1-2-15(10-16)22-23-20(8-9-29(23)13-21(31)32)30(12-14-4-5-14)25(22)18-7-6-17(27)11-19(18)28-24(25)33/h1-3,6-7,10-11,14,20,22-23H,4-5,8-9,12-13H2,(H,28,33)(H,31,32)/t20-,22-,23+,25+/m0/s1

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InChIKey

InChI 1.03PECRYANCKVXSRI-FDHFVPJWSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.52-[(3~{S},3'~{a}~{S},6'~{S},6'~{a}~{S})-6-chloranyl-6'-(3-chlorophenyl)-4'-(cyclopropylmethyl)-2-oxidanylidene-spiro[1~{H}-indole-3,5'-3,3~{a},6,6~{a}-tetrahydro-2~{H}-pyrrolo[3,2-b]pyrrole]-1'-yl]ethanoic acid

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PDB entries

Showing all 1 items

PDB-5law:
Novel Spiro[3H-indole-3,2 -pyrrolidin]-2(1H)-one Inhibitors of the MDM2-p53 Interaction: HDM2 (MDM2) IN COMPLEX WITH COMPOUND 14

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