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BioLiP

PDB CCD ID: H6J
Number of entries in BioLiP: 1
Chemical formula: C19 H24 N6 O4 S
InChI: InChI=1S/C19H24N6O4S/c1-2-30(28,29)25-11-5-10-24(12-13-25)17-14-16(21-9-7-18(26)27)22-19(23-17)15-6-3-4-8-20-15/h2-4,6,8,14H,1,5,7,9-13H2,(H,26,27)(H,21,22,23)
InChIKey: CPNWZGJHUIZVEZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C=CS(=O)(=O)N1CCCN(CC1)c2cc(nc(n2)c3ccccn3)NCCC(=O)O
CACTVS 3.385OC(=O)CCNc1cc(nc(n1)c2ccccn2)N3CCCN(CC3)[S](=O)(=O)C=C
ACDLabs 12.01C1CCN(CCN1S([C@H]=C)(=O)=O)c3cc(NCCC(=O)O)nc(c2ccccn2)n3
Name:N-{6-[4-(ethenylsulfonyl)-1,4-diazepan-1-yl]-2-(pyridin-2-yl)pyrimidin-4-yl}-beta-alanine
ChEMBL: CHEMBL4294426
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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