SEQ2FUN

BioLiP

PDB CCD ID: LNH
Number of entries in BioLiP: 1
Chemical formula: C23 H21 N7 O3
InChI: InChI=1S/C23H21N7O3/c1-13(31)26-16-4-5-20-17(8-16)18(12-29(20)7-6-22(32)33)19-9-21(27-15-2-3-15)30-23(28-19)14(10-24)11-25-30/h4-5,8-9,11-12,15,27H,2-3,6-7H2,1H3,(H,26,31)(H,32,33)
InChIKey: FXZDYVDTIVZZCX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)CCn5c1ccc(NC(=O)C)cc1c(c2nc4c(C#N)cnn4c(c2)NC3CC3)c5
OpenEye OEToolkits 1.7.2CC(=O)Nc1ccc2c(c1)c(cn2CCC(=O)O)c3cc(n4c(n3)c(cn4)C#N)NC5CC5
CACTVS 3.370CC(=O)Nc1ccc2n(CCC(O)=O)cc(c3cc(NC4CC4)n5ncc(C#N)c5n3)c2c1
Name:3-{5-(acetylamino)-3-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]-1H-indol-1-yl}propanoic acid
ChEMBL: CHEMBL2062585
ZINC: ZINC000084652413
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).