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- ChemComp-J49: (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: J49
NameName: (2S)-2-[[4-[(4-azanyl-6-oxidanyl-pyrimidin-5-yl)carbamoylamino]phenyl]carbonylamino]pentanedioic acid
Synonyms: (4-(3-(4-amino-6-hydroxypyrimidin-5-yl)ureido)benzoyl)-L-glutamic acid

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Chemical information

Composition
Formula: C17H18N6O7 / Number of atoms: 48 / Formula weight: 418.361 / Formal charge: 0
Others

7ehj

Type: non-polymer / PDB classification: HETAIN / Three letter code: J49 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EHJ
History
Create componentApr 5, 2021
Initial releaseAug 11, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc(O)c1NC(=O)Nc2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)Nc2c(ncnc2O)N

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InChI

InChI 1.03InChI=1S/C17H18N6O7/c18-13-12(15(27)20-7-19-13)23-17(30)21-9-3-1-8(2-4-9)14(26)22-10(16(28)29)5-6-11(24)25/h1-4,7,10H,5-6H2,(H,22,26)(H,24,25)(H,28,29)(H2,21,23,30)(H3,18,19,20,27)/t10-/m0/s1

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InChIKey

InChI 1.03OUMOQELZARCDHX-JTQLQIEISA-N

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PDB entries

Showing all 4 items

PDB-7ehj:
human MTHFD2 in complex with compound 21, cofactor and phosphate.

PDB-7ehm:
Human MTHFD2 in complex with compound 21 and 15

PDB-7ehn:
Human MTHFD2 in complex with compound 21 and 9

PDB-7ehv:
Human MTHFD2 in complex with compound 21 and 3

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