SEQ2FUN

BioLiP

PDB CCD ID: A1BTK
Number of entries in BioLiP: 1
Chemical formula: C16 H18 N6 O
InChI: InChI=1S/C16H18N6O/c1-10-3-4-12-11(9-18-21(12)2)15(10)19-14-6-8-22(20-14)13-5-7-17-16(13)23/h3-4,6,8-9,13H,5,7H2,1-2H3,(H,17,23)(H,19,20)
InChIKey: IQCXYYIXAUMMTK-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ncc2c(Nc3ccn(n3)[CH]4CCNC4=O)c(C)ccc12
OpenEye OEToolkits 3.1.0.0Cc1ccc2c(c1Nc3ccn(n3)[C@H]4CCNC4=O)cnn2C
CACTVS 3.385Cn1ncc2c(Nc3ccn(n3)[C@H]4CCNC4=O)c(C)ccc12
OpenEye OEToolkits 3.1.0.0Cc1ccc2c(c1Nc3ccn(n3)C4CCNC4=O)cnn2C
ACDLabs 14.52Cc1ccc2n(C)ncc2c1Nc1ccn(n1)C1CCNC1=O
Name:(3R)-3-{3-[(1,5-dimethyl-1H-indazol-4-yl)amino]-1H-pyrazol-1-yl}pyrrolidin-2-one
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).