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BioLiP

PDB CCD ID: R6F
Number of entries in BioLiP: 1
Chemical formula: C20 H21 N7 O6
InChI: InChI=1S/C20H21N7O6/c1-27(9-11-8-22-16-15(23-11)18(31)26-20(21)25-16)12-4-2-10(3-5-12)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H3,21,22,25,26,31)/t13-/m0/s1
InChIKey: HLIXOCXUWGDBNP-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7CN(Cc1cnc2c(n1)C(=O)NC(=N2)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
CACTVS 3.385CN(Cc1cnc2N=C(N)NC(=O)c2n1)c3ccc(cc3)C(=O)N[CH](CCC(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C(CCC(=O)O)NC(=O)c1ccc(cc1)N(C)Cc1cnc2N=C(N)NC(=O)c2n1
Name:methopterin;
N-(4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl](methyl)amino}benzoyl)-L-glutamic acid;
10-methylfolic acid
ChEMBL: CHEMBL158990
DrugBank: DB16620
ZINC: ZINC000008214609
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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