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BioLiP

PDB CCD ID: H6M
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O4
InChI: InChI=1S/C19H24N6O4/c26-13-17(27)25-9-3-8-24(10-11-25)16-12-15(21-7-5-18(28)29)22-19(23-16)14-4-1-2-6-20-14/h1-2,4,6,12,26H,3,5,7-11,13H2,(H,28,29)(H,21,22,23)
InChIKey: BFXYLSMGFITUJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OCC(=O)N1CCCN(CC1)c2cc(NCCC(O)=O)nc(n2)c3ccccn3
ACDLabs 12.01C(=O)(O)CCNc2cc(N1CCCN(C(=O)CO)CC1)nc(n2)c3ccccn3
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2nc(cc(n2)N3CCCN(CC3)C(=O)CO)NCCC(=O)O
Name:N-{6-[4-(hydroxyacetyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine;
hydrolysis product of 3-((6-(4-(2-cyano-3-methylbut-2-enoyl)-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl)amino)propanoic acid
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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