SEQ2FUN

BioLiP

PDB CCD ID: B84
Number of entries in BioLiP: 1
Chemical formula: C26 H33 N5 O4 S2
InChI: InChI=1S/C26H33N5O4S2/c1-30-13-15-31(16-14-30)37(33,34)20-9-7-19(8-10-20)21(17-18-5-3-4-6-18)24(32)29-26-27-22-11-12-23(35-2)28-25(22)36-26/h7-12,18,21H,3-6,13-17H2,1-2H3,(H,27,29,32)/t21-/m1/s1
InChIKey: GMGMDWSPSKXMJH-OAQYLSRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)C(CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC
CACTVS 3.352COc1ccc2nc(NC(=O)[CH](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
ACDLabs 11.02O=S(=O)(N1CCN(C)CC1)c2ccc(cc2)C(C(=O)Nc3nc4ccc(nc4s3)OC)CC5CCCC5
OpenEye OEToolkits 1.7.0CN1CCN(CC1)S(=O)(=O)c2ccc(cc2)[C@@H](CC3CCCC3)C(=O)Nc4nc5ccc(nc5s4)OC
CACTVS 3.352COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c4ccc(cc4)[S](=O)(=O)N5CCN(C)CC5)sc2n1
Name:(2R)-3-cyclopentyl-N-(5-methoxy[1,3]thiazolo[5,4-b]pyridin-2-yl)-2-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}propanamide
ChEMBL: CHEMBL575726
ZINC: ZINC000014211126
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).