SEQ2FUN

BioLiP

PDB CCD ID: 0VF
Number of entries in BioLiP: 1
Chemical formula: C25 H24 N6 O5 S
InChI: InChI=1S/C25H24N6O5S/c1-35-18-8-7-16(11-19(18)36-2)27-21-20-23(37-13-26-20)30-25(29-21)31-10-9-17(12-31)28-22(32)14-3-5-15(6-4-14)24(33)34/h3-8,11,13,17H,9-10,12H2,1-2H3,(H,28,32)(H,33,34)(H,27,29,30)/t17-/m0/s1
InChIKey: GRGCZORIQMQMAN-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CCC(C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
OpenEye OEToolkits 1.7.6COc1ccc(cc1OC)Nc2c3c(nc(n2)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(=O)O)scn3
CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[CH](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
ACDLabs 12.01O=C(O)c1ccc(cc1)C(=O)NC5CCN(c2nc(c3ncsc3n2)Nc4ccc(OC)c(OC)c4)C5
CACTVS 3.370COc1ccc(Nc2nc(nc3scnc23)N4CC[C@@H](C4)NC(=O)c5ccc(cc5)C(O)=O)cc1OC
Name:4-{[(3S)-1-{7-[(3,4-dimethoxyphenyl)amino][1,3]thiazolo[5,4-d]pyrimidin-5-yl}pyrrolidin-3-yl]carbamoyl}benzoic acid
ChEMBL: CHEMBL4104392
ZINC: ZINC000095577955
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).