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BioLiP

PDB CCD ID: 7WP
Number of entries in BioLiP: 2
Chemical formula: C7 H6 N6 O
InChI: InChI=1S/C7H6N6O/c8-5-4-6(13-7(9)12-5)10-1-3(2-14)11-4/h1-2H,(H4,8,9,10,12,13)
InChIKey: QBSIXCBKOMWSBZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Nc1nc(N)c2nc(C=O)cnc2n1
ACDLabs 12.01c12nc(C=O)cnc1nc(N)nc2N
OpenEye OEToolkits 2.0.6c1c(nc2c(nc(nc2n1)N)N)C=O
Name:2,4-diaminopteridine-6-carbaldehyde
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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