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- ChemComp-PD1: 1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLA... -

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Basic information

EntryDatabase: PDB chemical components / ID: PD1
NameName: 1-tert-butyl-3-[6-(3,5-dimethoxy-phenyl)-2-(4-diethylamino-butylamino)-pyrido[2,3-D]pyrimidin-7-yl]-urea
Synonyms: PD 173074

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Chemical information

Composition
Formula: C28H41N7O3 / Number of atoms: 79 / Formula weight: 523.67 / Formal charge: 0
Others

2fgi

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: PD1 / Model coordinates PDB-ID: 2FGI
History
Create componentJul 14, 1999
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC
CACTVS 3.341CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
OpenEye OEToolkits 1.5.0CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC

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SMILES CANONICAL

CACTVS 3.341CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
OpenEye OEToolkits 1.5.0CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC

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InChI

InChI 1.03InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)

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InChIKey

InChI 1.03DXCUKNQANPLTEJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
OpenEye OEToolkits 1.5.03-tert-butyl-1-[2-(4-diethylaminobutylamino)-6-(3,5-dimethoxyphenyl)pyrido[6,5-d]pyrimidin-7-yl]urea

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PDB entries

Showing all 1 items

PDB-2fgi:
CRYSTAL STRUCTURE OF THE TYROSINE KINASE DOMAIN OF FGF RECEPTOR 1 IN COMPLEX WITH INHIBITOR PD173074

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