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- ChemComp-O8Z: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: O8Z
NameName: 5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-(3-methylbutylamino)-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C33H44N6O3 / Number of atoms: 86 / Formula weight: 572.741 / Formal charge: 0
Others

6y4v

Type: non-polymer / PDB classification: HETAIN / Three letter code: O8Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Y4V
History
Create componentFeb 24, 2020
Initial releaseMar 4, 2020
External linksUniChem / ChemSpider / ChEMBL / 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 3.385CC(C)CCNC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
OpenEye OEToolkits 2.0.7CC(C)CCNC(=O)C(CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
OpenEye OEToolkits 2.0.7CC(C)CCNC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(cc2)CNC(=O)c3cnn(c3N)c4ccccc4

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InChI

InChI 1.03InChI=1S/C33H44N6O3/c1-23(2)19-20-35-33(42)29(18-15-24-9-5-3-6-10-24)38-31(40)26-16-13-25(14-17-26)21-36-32(41)28-22-37-39(30(28)34)27-11-7-4-8-12-27/h4,7-8,11-14,16-17,22-24,29H,3,5-6,9-10,15,18-21,34H2,1-2H3,(H,35,42)(H,36,41)(H,38,40)/t29-/m0/s1

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InChIKey

InChI 1.03LOQKXJXODLGEKL-LJAQVGFWSA-N

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PDB entries

Showing all 1 items

PDB-6y4v:
Crystal structure of p38 in complex with SR68

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