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- ChemComp-3Z4: 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benz... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3Z4
NameName: 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one

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Chemical information

Composition
Formula: C32H27N5O2S / Number of atoms: 67 / Formula weight: 545.654 / Formal charge: 0
Others

4x7l

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3Z4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4X7L
History
Create componentDec 11, 2014
Initial releaseJan 28, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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=C3N(c1ccccc1)N(C(c2ccccc2)=C3C(=O)c6ccc(c(c4ccc5nc(sc5c4)NC)c6N)C)C
CACTVS 3.385CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CNc1sc2cc(ccc2n1)c3c(C)ccc(c3N)C(=O)C4=C(N(C)N(C4=O)c5ccccc5)c6ccccc6
OpenEye OEToolkits 1.9.2Cc1ccc(c(c1c2ccc3c(c2)sc(n3)NC)N)C(=O)C4=C(N(N(C4=O)c5ccccc5)C)c6ccccc6

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InChI

InChI 1.03InChI=1S/C32H27N5O2S/c1-19-14-16-23(28(33)26(19)21-15-17-24-25(18-21)40-32(34-2)35-24)30(38)27-29(20-10-6-4-7-11-20)36(3)37(31(27)39)22-12-8-5-9-13-22/h4-18H,33H2,1-3H3,(H,34,35)

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InChIKey

InChI 1.03XUIZYNXJUPSUNY-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one
OpenEye OEToolkits 1.9.24-[2-azanyl-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]phenyl]carbonyl-1-methyl-2,5-diphenyl-pyrazol-3-one

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PDB entries

Showing all 1 items

PDB-4x7l:
Co-crystal Structure of PERK bound to 4-{2-amino-4-methyl-3-[2-(methylamino)-1,3-benzothiazol-6-yl]benzoyl}-1-methyl-2,5-diphenyl-1,2-dihydro-3H-pyrazol-3-one inhibitor

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