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- ChemComp-20W: (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chlo... -

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Basic information

EntryDatabase: PDB chemical components / ID: 20W
NameName: (2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide

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Chemical information

Composition
Formula: C29H29Cl2FN4O4S / Number of atoms: 70 / Formula weight: 619.534 / Formal charge: 0
Others

4lwv

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 20W / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4LWV
History
Create componentAug 13, 2013
Initial releaseJul 2, 2014
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 12.01O=C(N)c1ccc(c(OC)c1)NC(=O)C5NC(C3(C(=O)Nc2cc(Cl)sc23)C5c4cccc(Cl)c4F)CC(C)(C)C
CACTVS 3.385COc1cc(ccc1NC(=O)[CH]2N[CH](CC(C)(C)C)[C]3([CH]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)CC1C2(c3c(cc(s3)Cl)NC2=O)C(C(N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl

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SMILES CANONICAL

CACTVS 3.385COc1cc(ccc1NC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@]3([C@H]2c4cccc(Cl)c4F)C(=O)Nc5cc(Cl)sc35)C(N)=O
OpenEye OEToolkits 1.7.6CC(C)(C)C[C@H]1[C@]2(c3c(cc(s3)Cl)NC2=O)[C@H]([C@@H](N1)C(=O)Nc4ccc(cc4OC)C(=O)N)c5cccc(c5F)Cl

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InChI

InChI 1.03InChI=1S/C29H29Cl2FN4O4S/c1-28(2,3)12-19-29(24-17(35-27(29)39)11-20(31)41-24)21(14-6-5-7-15(30)22(14)32)23(36-19)26(38)34-16-9-8-13(25(33)37)10-18(16)40-4/h5-11,19,21,23,36H,12H2,1-4H3,(H2,33,37)(H,34,38)(H,35,39)/t19-,21-,23+,29+/m0/s1

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InChIKey

InChI 1.03UOVSZRTTWLJPHE-HNXAPSNLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3R,4R,5R)-N-(4-carbamoyl-2-methoxyphenyl)-2'-chloro-4-(3-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5'-oxo-4',5'-dihydrospiro[pyrrolidine-3,6'-thieno[3,2-b]pyrrole]-5-carboxamide
OpenEye OEToolkits 1.7.6(2'R,3'R,5'S,6R)-N-(4-aminocarbonyl-2-methoxy-phenyl)-2-chloranyl-3'-(3-chloranyl-2-fluoranyl-phenyl)-5'-(2,2-dimethylpropyl)-5-oxidanylidene-spiro[4H-thieno[3,2-b]pyrrole-6,4'-pyrrolidine]-2'-carboxamide

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PDB entries

Showing all 1 items

PDB-4lwv:
The 2.3A Crystal Structure of Humanized Xenopus MDM2 with RO5545353

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