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- ChemComp-I09: (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: I09
NameName: (3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide

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Chemical information

Composition
Formula: C27H33Cl2N3O3 / Number of atoms: 68 / Formula weight: 518.475 / Formal charge: 0
Others

4jrg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: I09 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4JRG
History
Create componentApr 1, 2013
Initial releaseJul 24, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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(c1)C3C(C(=O)NCCC(O)CO)NC(CC(C)(C)C)C3(C#N)c2ccc(Cl)cc2
CACTVS 3.370CC(C)(C)C[CH]1N[CH]([CH](c2cccc(Cl)c2)[C]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[CH](O)CO
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C(C(C(N1)C(=O)NCCC(CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)C[C@@H]1N[C@H]([C@H](c2cccc(Cl)c2)[C@@]1(C#N)c3ccc(Cl)cc3)C(=O)NCC[C@H](O)CO
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]([C@H]([C@@H](N1)C(=O)NCC[C@@H](CO)O)c2cccc(c2)Cl)(C#N)c3ccc(cc3)Cl

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InChI

InChI 1.03InChI=1S/C27H33Cl2N3O3/c1-26(2,3)14-22-27(16-30,18-7-9-19(28)10-8-18)23(17-5-4-6-20(29)13-17)24(32-22)25(35)31-12-11-21(34)15-33/h4-10,13,21-24,32-34H,11-12,14-15H2,1-3H3,(H,31,35)/t21-,22-,23-,24+,27-/m0/s1

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InChIKey

InChI 1.03ZSZGGSIFAMXPIG-CPASSRBFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3R,4R,5S)-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)-D-prolinamide
OpenEye OEToolkits 1.7.6(2R,3R,4R,5S)-N-[(3S)-3,4-bis(oxidanyl)butyl]-3-(3-chlorophenyl)-4-(4-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-4jrg:
The 1.9A crystal structure of humanized Xenopus MDM2 with RO5313109 - a pyrrolidine MDM2 inhibitor

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