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BioLiP

PDB CCD ID: 4DW
Number of entries in BioLiP: 3
Chemical formula: C20 H19 N5 O6
InChI: InChI=1S/C20H19N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,7-9,13H,3,6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/b8-7+/t13-/m0/s1
InChIKey: OOPGILDDKAKTLT-GWJCSSMESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](/C=C/C(O)=O)C(O)=O)c[nH]c2N1
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)NC(C=CC(=O)O)C(=O)O
CACTVS 3.385NC1=NC(=O)c2c(CCc3ccc(cc3)C(=O)N[CH](C=CC(O)=O)C(O)=O)c[nH]c2N1
ACDLabs 12.01c1(ccc(cc1)C(=O)NC(C(O)=O)[C@H]=[C@H]C(=O)O)CCc2c3c(nc2)NC(=NC3=O)N
OpenEye OEToolkits 1.9.2c1cc(ccc1CCc2c[nH]c3c2C(=O)N=C(N3)N)C(=O)N[C@@H](/C=C/C(=O)O)C(=O)O
Name:N-{4-[2-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl}-L-glutamic acid;
pemetrexed
ZINC: ZINC000263620851
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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