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- ChemComp-9L9: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9L9
NameName: (2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid

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Chemical information

Composition
Formula: C17H19N7O7 / Number of atoms: 50 / Formula weight: 433.375 / Formal charge: 0
Others

4b4w

9LO

GLU

Type: non-polymer / PDB classification: HETAIN / Three letter code: 9L9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4B4W / Subcomponent: 9LO, GLU
History
Create componentAug 1, 2012
Other modificationAug 13, 2012
Modify descriptorSep 5, 2014
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 12.01O=C2C(NC(=O)Nc1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)=C(N=C(N)N2)N
CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N

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SMILES CANONICAL

CACTVS 3.385NC1=NC(=C(NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)C(=O)N1)N
OpenEye OEToolkits 1.9.2c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)NC2=C(N=C(NC2=O)N)N

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InChI

InChI 1.03InChI=1S/C17H19N7O7/c18-12-11(14(28)24-16(19)23-12)22-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6H2,(H,21,27)(H,25,26)(H,29,30)(H2,20,22,31)(H5,18,19,23,24,28)/t9-/m0/s1

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InChIKey

InChI 1.03WBQDVZMETQWVQD-VIFPVBQESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(4-{[(2,4-diamino-6-oxo-1,6-dihydropyrimidin-5-yl)carbamoyl]amino}benzoyl)-L-glutamic acid
OpenEye OEToolkits 1.9.2(2S)-2-[[4-[[2,4-bis(azanyl)-6-oxidanylidene-1H-pyrimidin-5-yl]carbamoylamino]phenyl]carbonylamino]pentanedioic acid

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PDB entries

Showing all 6 items

PDB-4b4w:
Crystal structure of Acinetobacter baumannii N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and an inhibitor

PDB-4cjx:
The crystal structure of Trypanosoma brucei N5, N10- methylenetetrahydrofolate dehydrogenase-cyclohydrolase (FolD) complexed with NADP cofactor and inhibitor

PDB-6s4e:
Structure of human MTHFD2 in complex with TH7299

PDB-7qei:
Structure of human MTHFD2L in complex with TH7299

PDB-9is9:
human MTHFD2 in complex with LY374571

PDB-9ise:
Human MTHFD1 in complex with LY374571

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