SEQ2FUN

BioLiP

PDB CCD ID: 1IR
Number of entries in BioLiP: 2
Chemical formula: C18 H17 N5 O S
InChI: InChI=1S/C18H17N5OS/c1-24-18-22-14-6-4-8-19-16(14)23(18)12-9-11(10-12)20-17-21-13-5-2-3-7-15(13)25-17/h2-8,11-12H,9-10H2,1H3,(H,20,21)/t11-,12+
InChIKey: QSZCDYHTHAAFAW-TXEJJXNPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1nc2cccnc2n1C3CC(C3)Nc4nc5ccccc5s4
CACTVS 3.385COc1nc2cccnc2n1[CH]3C[CH](C3)Nc4sc5ccccc5n4
CACTVS 3.385COc1nc2cccnc2n1[C@H]3C[C@H](C3)Nc4sc5ccccc5n4
ACDLabs 12.01n1c5ccccc5sc1NC4CC(n2c3ncccc3nc2OC)C4
Name:N-[cis-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl]-1,3-benzothiazol-2-amine;
N-((1r,3r)-3-(2-methoxy-3H-imidazo[4,5-b]pyridin-3-yl)cyclobutyl)benzo[d]thiazol-2-amine
ChEMBL: CHEMBL3287906
ZINC: ZINC000169352737
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).