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BioLiP

PDB CCD ID: W5J
Number of entries in BioLiP: 1
Chemical formula: C10 H12 N4 O2
InChI: InChI=1S/C10H12N4O2/c1-14(5-3-8(15)16)10-7-2-4-11-9(7)12-6-13-10/h2,4,6H,3,5H2,1H3,(H,15,16)(H,11,12,13)
InChIKey: GRUOKIVOQBHPDL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(CCC(O)=O)c1ncnc2[nH]ccc12
OpenEye OEToolkits 2.0.7CN(CCC(=O)O)c1c2cc[nH]c2ncn1
ACDLabs 12.01c1nc2nccc2c(n1)N(C)CCC(O)=O
Name:N-methyl-N-7H-pyrrolo[2,3-d]pyrimidin-4-yl-beta-alanine
ChEMBL: CHEMBL5203439
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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