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- ChemComp-138: N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4-[GLUTAMIC ACID... -

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Basic information

EntryDatabase: PDB chemical components / ID: 138
NameName: N-[5'-O-phosphono-ribofuranosyl]-2-[2-hydroxy-2-[4-[glutamic acid]-N-carbonylphenyl]-3-[2-amino-4-hydroxy-quinazolin-6-yl]-propanylamino]-acetamide

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Chemical information

Composition
Formula: C30H37N6O15P / Number of atoms: 89 / Formula weight: 752.62 / Formal charge: 0
Others

1jkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 138 / Model coordinates PDB-ID: 1JKX
History
Create componentJul 23, 2001
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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=C(NC1OC(C(O)C1O)COP(=O)(O)O)CNCC(O)(c2ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc2)Cc4cc3c(O)nc(nc3cc4)N
CACTVS 3.341Nc1nc(O)c2cc(C[C](O)(CNCC(=O)N[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c4ccc(cc4)C(=O)N[CH](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)C(Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)NC4C(C(C(O4)COP(=O)(O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341Nc1nc(O)c2cc(C[C@@](O)(CNCC(=O)N[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O)c4ccc(cc4)C(=O)N[C@@H](CCC(O)=O)C(O)=O)ccc2n1
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](Cc2ccc3c(c2)c(nc(n3)N)O)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1

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InChIKey

InChI 1.03QZUCAWXKEZPFBV-PRICPSHJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-2-[({4-[(1S)-2-(2-amino-4-hydroxyquinazolin-6-yl)-1-({[2-({(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydrofuran-2-yl}amino)-2-oxoethyl]amino}methyl)-1-hydroxyethyl]phenyl}carbonyl)amino]pentanedioic acid (non-preferred name)
OpenEye OEToolkits 1.5.0(2S)-2-[[4-[(2S)-1-(2-amino-4-hydroxy-quinazolin-6-yl)-3-[[2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-2-oxo-ethyl]amino]-2-hydroxy-propan-2-yl]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 1 items

PDB-1jkx:
Unexpected formation of an epoxide-derived multisubstrate adduct inhibitor on the active site of GAR transformylase

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