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BioLiP

PDB CCD ID: 22D
Number of entries in BioLiP: 2
Chemical formula: C14 H12 N6 O3
InChI: InChI=1S/C14H12N6O3/c15-14-19-11-10(12(21)20-14)18-9(6-17-11)5-16-8-3-1-7(2-4-8)13(22)23/h1-4,6,16H,5H2,(H,22,23)(H3,15,17,19,20,21)
InChIKey: JOAQINSXLLMRCV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)O)NCc2cnc3c(n2)C(=O)NC(=N3)N
CACTVS 3.385NC1=Nc2ncc(CNc3ccc(cc3)C(O)=O)nc2C(=O)N1
ACDLabs 12.01O=C(O)c1ccc(cc1)NCc3nc2c(N=C(N)NC2=O)nc3
Name:4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}benzoic acid
ChEMBL: CHEMBL341824
DrugBank: DB04196
ZINC: ZINC000006628789
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)(download the PDF file).
  • 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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