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- ChemComp-LRI: 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LRI
NameName: 6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C12H13ClN4S / Number of atoms: 31 / Formula weight: 280.776 / Formal charge: 0
Others

5iv4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LRI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5IV4
History
Create componentMar 19, 2016
Initial releaseAug 17, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / PubChem / SureChEMBL / 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 12.01c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N
CACTVS 3.385Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
OpenEye OEToolkits 2.0.4c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3

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SMILES CANONICAL

CACTVS 3.385Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3
OpenEye OEToolkits 2.0.4c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3

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InChI

InChI 1.03InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)

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InChIKey

InChI 1.03PDWZXKSZLRVSEH-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.46-chloranyl-~{N}4-cyclopropyl-~{N}4-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-5iv3:
Crystal structure of human soluble adenylyl cyclase in complex with alpha,beta-methyleneadenosine-5'-triphosphate and the allosteric inhibitor LRE1

PDB-5iv4:
Crystal structure of the human soluble adenylyl cyclase in complex with the allosteric inhibitor LRE1

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