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- ChemComp-1MT: (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorop... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1MT
NameName: (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide

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Chemical information

Composition
Formula: C25H29Cl2FN4O2 / Number of atoms: 63 / Formula weight: 507.428 / Formal charge: 0
Others

4jvr

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1MT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JVR
History
Create componentApr 2, 2013
Initial releaseMay 1, 2013
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

ACDLabs 12.01Clc1cccc(c1F)C4C(C(=O)NCCN)NC(C24c3c(NC2=O)cc(Cl)cc3)CC(C)(C)C
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2F)[C]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3ccc(cc3NC2=O)Cl)C(C(N1)C(=O)NCCN)c4cccc(c4F)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2F)[C@]13C(=O)Nc4cc(Cl)ccc34)C(=O)NCCN
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3ccc(cc3NC2=O)Cl)[C@H]([C@@H](N1)C(=O)NCCN)c4cccc(c4F)Cl

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InChI

InChI 1.03InChI=1S/C25H29Cl2FN4O2/c1-24(2,3)12-18-25(15-8-7-13(26)11-17(15)31-23(25)34)19(14-5-4-6-16(27)20(14)28)21(32-18)22(33)30-10-9-29/h4-8,11,18-19,21,32H,9-10,12,29H2,1-3H3,(H,30,33)(H,31,34)/t18-,19-,21+,25+/m0/s1

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InChIKey

InChI 1.03FNYZLFJBIYJBIK-MZFHRINRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide
OpenEye OEToolkits 1.7.6(2'R,3R,3'S,5'S)-N-(2-azanylethyl)-6-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-2-oxidanylidene-spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide

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PDB entries

Showing all 1 items

PDB-4jvr:
Co-crystal structure of MDM2 with inhibitor (2'S,3R,4'S,5'R)-N-(2-aminoethyl)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-5'-carboxamide

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