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BioLiP

PDB CCD ID: H6G
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N6 O3
InChI: InChI=1S/C20H24N6O3/c1-2-18(27)26-11-5-10-25(12-13-26)17-14-16(22-9-7-19(28)29)23-20(24-17)15-6-3-4-8-21-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,28,29)(H,22,23,24)
InChIKey: GQZPLTPYSQYTFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CC(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O
ACDLabs 12.01C1CCN(CCN1C(=O)/C=C)c2cc(NCCC(=O)O)nc(n2)c3ccccn3
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)C(=O)C=C
Name:N-[6-(4-acryloyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-beta-alanine
ChEMBL: CHEMBL4283844
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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