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- ChemComp-U89: N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-OXO-4-PYRIMIDINYL)-PROPYL]-[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: U89
NameName: N-[4-[[3-(2,4-diamino-1,6-dihydro-6-oxo-4-pyrimidinyl)-propyl]-[2-((2-oxo-2-((4-phosphoriboxy)-butyl)-amino)-ethyl)-thio-acetyl]-amino]benzoyl]-1-glutamic acid

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Chemical information

Composition
Formula: C27H38N7O12PS / Number of atoms: 86 / Formula weight: 715.669 / Formal charge: 0
Others

1gar

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: U89 / Model coordinates PDB-ID: 1GAR
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 10.04O=C1C(=C(N=C(N)N1)N)CCCN(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)C(=O)CSCC(=O)NCCCCOP(=O)(O)O
CACTVS 3.341NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341NC1=NC(=C(CCCN(C(=O)CSCC(=O)NCCCCO[P](O)(O)=O)c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CCCC2=C(N=C(NC2=O)N)N)C(=O)CSCC(=O)NCCCCOP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C27H38N7O12PS/c28-23-18(25(40)33-27(29)32-23)4-3-12-34(21(36)15-48-14-20(35)30-11-1-2-13-46-47(43,44)45)17-7-5-16(6-8-17)24(39)31-19(26(41)42)9-10-22(37)38/h5-8,19H,1-4,9-15H2,(H,30,35)(H,31,39)(H,37,38)(H,41,42)(H2,43,44,45)(H5,28,29,32,33,40)/t19-/m0/s1

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InChIKey

InChI 1.03WIBNWPBCQGWSJV-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(4-{[3-(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)propyl](12,12-dihydroxy-12-oxido-5-oxo-11-oxa-3-thia-6-aza-12-phosphadodecan-1-oyl)amino}phenyl)carbonyl]-L-glutamic acid
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[3-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)propyl-[2-[2-oxo-2-(4-phosphonooxybutylamino)ethyl]sulfanylethanoyl]amino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1gar:
TOWARDS STRUCTURE-BASED DRUG DESIGN: CRYSTAL STRUCTURE OF A MULTISUBSTRATE ADDUCT COMPLEX OF GLYCINAMIDE RIBONUCLEOTIDE TRANSFORMYLASE AT 1.96 ANGSTROMS RESOLUTION

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