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- ChemComp-Z86: (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]... -

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Basic information

EntryDatabase: PDB chemical components / ID: Z86
NameName: (4-{5-[({4-[2-(benzyloxy)ethyl]-1,3-thiazol-2-yl}carbamoyl)amino]-3-tert-butyl-1H-pyrazol-1-yl}phenyl)acetic acid
Synonyms: 2-(4-(5-(3-(4-(2-(benzyloxy)ethyl)thiazol-2-yl)ureido)-3-tert-butyl-1H-pyrazol-1-yl)phenyl)acetic acid

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Chemical information

Composition
Formula: C28H31N5O4S / Number of atoms: 69 / Formula weight: 533.642 / Formal charge: 0
Others

3lfc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: Z86 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3LFC
History
Create componentJan 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 3.352CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc(cc2)CC(=O)O)NC(=O)Nc3nc(cs3)CCOCc4ccccc4

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SMILES CANONICAL

CACTVS 3.352CC(C)(C)c1cc(NC(=O)Nc2scc(CCOCc3ccccc3)n2)n(n1)c4ccc(CC(O)=O)cc4
OpenEye OEToolkits 1.7.0CC(C)(C)c1cc(n(n1)c2ccc(cc2)CC(=O)O)NC(=O)Nc3nc(cs3)CCOCc4ccccc4

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InChI

InChI 1.03InChI=1S/C28H31N5O4S/c1-28(2,3)23-16-24(33(32-23)22-11-9-19(10-12-22)15-25(34)35)30-26(36)31-27-29-21(18-38-27)13-14-37-17-20-7-5-4-6-8-20/h4-12,16,18H,13-15,17H2,1-3H3,(H,34,35)(H2,29,30,31,36)

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InChIKey

InChI 1.03QUOWKTGPIJLRIN-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3lfc:
Human p38 MAP Kinase in Complex with RL99

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