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- ChemComp-6TC: ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1... -

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Basic information

EntryDatabase: PDB chemical components / ID: 6TC
NameName: ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C32H32N4O3S / Number of atoms: 72 / Formula weight: 552.686 / Formal charge: 0
Others

5kh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6TC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KH5
History
Create componentJun 20, 2016
Initial releaseJul 20, 2016
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

CACTVS 3.385CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
OpenEye OEToolkits 2.0.5CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c2c3ccc4c(c3)ccs4)Cc5ccccc5

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SMILES CANONICAL

CACTVS 3.385CC(C)Oc1ccc(CN(CCC(N)=O)C(=O)c2cnn(Cc3ccccc3)c2c4ccc5sccc5c4)cc1
OpenEye OEToolkits 2.0.5CC(C)Oc1ccc(cc1)CN(CCC(=O)N)C(=O)c2cnn(c2c3ccc4c(c3)ccs4)Cc5ccccc5

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InChI

InChI 1.03InChI=1S/C32H32N4O3S/c1-22(2)39-27-11-8-24(9-12-27)20-35(16-14-30(33)37)32(38)28-19-34-36(21-23-6-4-3-5-7-23)31(28)26-10-13-29-25(18-26)15-17-40-29/h3-13,15,17-19,22H,14,16,20-21H2,1-2H3,(H2,33,37)

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InChIKey

InChI 1.03YEDMOKVDDMHGJC-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-5kh5:
Crystal Structure of Steptococcus pneumoniae Undecaprenyl pyrophosphate Synthase (UPPS) IN COMPLEX WITH ~{N}-(3-azanyl-3-oxidanylidene-propyl)-5-(1-benzothiophen-5-yl)-1-(phenylmethyl)-~{N}-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide

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