SEQ2FUN

BioLiP

PDB CCD ID: 4S1
Number of entries in BioLiP: 4
Chemical formula: C20 H25 N5 O3 S
InChI: InChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1
InChIKey: HIFONLZQROGEJE-PREXVCJDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCCNc1ncc(c(n1)N[C@@H]2C[C@@H]([C@H]([C@H]2O)O)CO)c3nc4ccccc4s3
OpenEye OEToolkits 1.9.2CCCNc1ncc(c(n1)NC2CC(C(C2O)O)CO)c3nc4ccccc4s3
CACTVS 3.385CCCNc1ncc(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3
CACTVS 3.385CCCNc1ncc(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3
ACDLabs 12.01c1(nc(NCCC)ncc1c2sc3c(n2)cccc3)NC4C(O)C(O)C(C4)CO
Name:(1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
ChEMBL: CHEMBL3403447
ZINC: ZINC000263620513
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).