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BioLiP

PDB CCD ID: B63
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N6 O3
InChI: InChI=1S/C15H16N6O3/c16-15-20-12-11(13(22)21-15)19-10(7-18-12)5-6-17-9-3-1-8(2-4-9)14(23)24/h1-4,17H,5-7H2,(H,23,24)(H4,16,18,20,21,22)
InChIKey: KCMJLKPNBXLNNJ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC1=NC2=C(N=C(CCNc3ccc(cc3)C(O)=O)CN2)C(=O)N1
ACDLabs 10.04O=C(O)c1ccc(cc1)NCCC2=NC=3C(=O)NC(=NC=3NC2)N
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)O)NCCC2=NC3=C(NC2)N=C(NC3=O)N
Name:4-{[2-(2-amino-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)ethyl]amino}benzoic acid
ChEMBL: CHEMBL566065
ZINC: ZINC000004823107
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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