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- ChemComp-DTF: 4-[(10S,14S,18S)-18-(2-AMINO-2-OXOETHYL)-14-(1-NAPHTHYLMETHYL)-8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: DTF
NameName: 4-[(10S,14S,18S)-18-(2-amino-2-oxoethyl)-14-(1-naphthylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzylphosphonic acid

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Chemical information

Composition
Formula: C37H45N4O7P / Number of atoms: 94 / Formula weight: 688.75 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DTF
History
Create componentMar 28, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / PubChem / PubChem_TPharma / 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 10.04O=P(O)(O)Cc1ccc(cc1)C2C=CCC(CNC(=O)C(NC(=O)C3(NC(=O)C2)CCCCC3)CC(=O)N)Cc5c4ccccc4ccc5
CACTVS 3.341NC(=O)C[CH]1NC(=O)C2(CCCCC2)NC(=O)C[CH](C=CC[CH](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2CC3CC=CC(CC(=O)NC4(CCCCC4)C(=O)NC(C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@H](/C=C/C[C@H](CNC1=O)Cc3cccc4ccccc34)c5ccc(C[P](O)(O)=O)cc5
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2C[C@@H]3C\C=C\[C@@H](CC(=O)NC4(CCCCC4)C(=O)N[C@H](C(=O)NC3)CC(=O)N)c5ccc(cc5)CP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/b11-6+/t26-,29-,32-/m0/s1

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InChIKey

InChI 1.03RHYFMOCFCFUTNH-GZNVFMSSSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-[(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]benzyl}phosphonic acid
OpenEye OEToolkits 1.5.0[4-[(9S,13S,15E,17R)-9-(2-amino-2-oxo-ethyl)-13-(naphthalen-1-ylmethyl)-7,10,19-trioxo-8,11,20-triazaspiro[5.14]icos-15-en-17-yl]phenyl]methylphosphonic acid

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PDB entries

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PDB-1x0n:
NMR structure of growth factor receptor binding protein SH2 domain complexed with the inhibitor

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