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BioLiP

PDB CCD ID: OED
Number of entries in BioLiP: 9
Chemical formula: C23 H21 N5 O5
InChI: InChI=1S/C23H21N5O5/c1-33-16-7-6-14(9-18(29)30)17(10-16)26-21(31)13-4-2-12(3-5-13)8-15-11-25-20-19(15)22(32)28-23(24)27-20/h2-7,10-11H,8-9H2,1H3,(H,26,31)(H,29,30)(H4,24,25,27,28,32)
InChIKey: UOZOJZZNBFZRTI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C4c3c(ncc3Cc1ccc(cc1)C(=O)Nc2cc(ccc2CC(O)=O)OC)N=C(N4)N
OpenEye OEToolkits 2.0.7COc1ccc(c(c1)NC(=O)c2ccc(cc2)Cc3c[nH]c4c3C(=O)NC(=N4)N)CC(=O)O
CACTVS 3.385COc1ccc(CC(O)=O)c(NC(=O)c2ccc(Cc3c[nH]c4N=C(N)NC(=O)c34)cc2)c1
Name:[2-({4-[(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]benzene-1-carbonyl}amino)-4-methoxyphenyl]acetic acid
ChEMBL: CHEMBL4445927
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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