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- ChemComp-5T9: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5T9
NameName: (2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

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Chemical information

Composition
Formula: C25H29Cl2N5O5S / Number of atoms: 67 / Formula weight: 582.499 / Formal charge: 0
Others

5f02

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5T9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5F02
History
Create componentNov 27, 2015
Initial releaseFeb 24, 2016
External linksUniChem / ChemSpider / PubChem / 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 3.385COc1ccc(c(Cl)c1)[S](O)(O)[CH]2C[CH](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 2.0.4COc1ccc(c(c1)Cl)S(C2CC(N(C2)C(=O)C3(CNC3)c4ccc(cn4)Cl)C(=O)NC5(CC5)C=N)(O)O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(c(Cl)c1)[S](O)(O)[C@@H]2C[C@H](N(C2)C(=O)C3(CNC3)c4ccc(Cl)cn4)C(=O)NC5(CC5)C=N
OpenEye OEToolkits 2.0.4[H]/N=C\C1(CC1)NC(=O)[C@@H]2C[C@H](CN2C(=O)C3(CNC3)c4ccc(cn4)Cl)S(c5ccc(cc5Cl)OC)(O)O

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InChI

InChI 1.03InChI=1S/C25H29Cl2N5O5S/c1-37-16-3-4-20(18(27)8-16)38(35,36)17-9-19(22(33)31-24(12-28)6-7-24)32(11-17)23(34)25(13-29-14-25)21-5-2-15(26)10-30-21/h2-5,8,10,12,17,19,28-29,35-36H,6-7,9,11,13-14H2,1H3,(H,31,33)/b28-12-/t17-,19+/m1/s1

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InChIKey

InChI 1.03FIOCGZWDGDSHLA-LPHCSBGTSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.4(2~{S},4~{R})-4-[(2-chloranyl-4-methoxy-phenyl)-bis(oxidanyl)-$l^{4}-sulfanyl]-1-[3-(5-chloranylpyridin-2-yl)azetidin-3-yl]carbonyl-~{N}-[1-(iminomethyl)cyclopropyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-5f02:
CATHEPSIN L IN COMPLEX WITH (2S,4R)-4-(2-Chloro-4-methoxy-benzenesulfonyl)-1-[3-(5-chloro-pyridin-2-yl)-azetidine-3-carbonyl]-pyrrolidine-2-carboxylic acid (1-cyano-cyclopropyl)-amide

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