SEQ2FUN

BioLiP

PDB CCD ID: H3K
Number of entries in BioLiP: 1
Chemical formula: C17 H17 Br N6 O2
InChI: InChI=1S/C17H17BrN6O2/c18-11-3-4-15(24-5-1-2-13(25)10-24)14(6-11)22-17(26)23-16-9-20-12(7-19)8-21-16/h3-4,6,8-9,13,25H,1-2,5,10H2,(H2,21,22,23,26)/t13-/m1/s1
InChIKey: BBKALDDXSCLMBB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCC[C@H](C3)O
OpenEye OEToolkits 1.7.6c1cc(c(cc1Br)NC(=O)Nc2cnc(cn2)C#N)N3CCCC(C3)O
CACTVS 3.370O[CH]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N
CACTVS 3.370O[C@@H]1CCCN(C1)c2ccc(Br)cc2NC(=O)Nc3cnc(cn3)C#N
ACDLabs 12.01N#Cc1ncc(nc1)NC(=O)Nc2cc(Br)ccc2N3CCCC(O)C3
Name:1-{5-bromo-2-[(3R)-3-hydroxypiperidin-1-yl]phenyl}-3-(5-cyanopyrazin-2-yl)urea
ZINC: ZINC000042924004
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).