SEQ2FUN

BioLiP

PDB CCD ID: WLK
Number of entries in BioLiP: 1
Chemical formula: C24 H23 N7 O S
InChI: InChI=1S/C24H23N7OS/c32-23(22-25-11-13-33-22)30-12-9-18(14-30)27-24-26-10-8-20(29-24)31-15-19(16-6-7-16)28-21(31)17-4-2-1-3-5-17/h1-5,8,10-11,13,15-16,18H,6-7,9,12,14H2,(H,26,27,29)/t18-/m1/s1
InChIKey: WMOACOPVFVMARL-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)NC4CCN(C4)C(=O)c5nccs5)C6CC6
CACTVS 3.385O=C(N1CC[C@H](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
CACTVS 3.385O=C(N1CC[CH](C1)Nc2nccc(n2)n3cc(nc3c4ccccc4)C5CC5)c6sccn6
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nc(cn2c3ccnc(n3)N[C@@H]4CCN(C4)C(=O)c5nccs5)C6CC6
ACDLabs 12.01O=C(N1CC(Nc2nc(ccn2)n2cc(nc2c2ccccc2)C2CC2)CC1)c1nccs1
Name:[(3R)-3-{[(4M)-4-(4-cyclopropyl-2-phenyl-1H-imidazol-1-yl)pyrimidin-2-yl]amino}pyrrolidin-1-yl](1,3-thiazol-2-yl)methanone
ChEMBL: CHEMBL4876338
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).