SEQ2FUN

BioLiP

PDB CCD ID: A1H62
Number of entries in BioLiP: 1
Chemical formula: C33 H35 Br N8 O6 S
InChI: InChI=1S/C33H35BrN8O6S/c34-22-3-1-2-20(14-22)26(16-28(43)36-5-10-47-11-7-41-8-12-48-13-9-41)38-31(44)29-24-19-42(6-4-25(24)39-40-29)30-21(17-35)18-37-32-23(30)15-27(49-32)33(45)46/h1-3,14-15,18,26H,4-13,16,19H2,(H,36,43)(H,38,44)(H,39,40)(H,45,46)/t26-/m0/s1
InChIKey: RJANKZNKWUTXJN-SANMLTNESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N[CH](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)[C@H](CC(=O)NCCOCCN2CCOCC2)NC(=O)c3c4c([nH]n3)CCN(C4)c5c6cc(sc6ncc5C#N)C(=O)O
CACTVS 3.385OC(=O)c1sc2ncc(C#N)c(N3CCc4[nH]nc(C(=O)N[C@@H](CC(=O)NCCOCCN5CCOCC5)c6cccc(Br)c6)c4C3)c2c1
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C(CC(=O)NCCOCCN2CCOCC2)NC(=O)c3c4c([nH]n3)CCN(C4)c5c6cc(sc6ncc5C#N)C(=O)O
Name:4-[3-[[(1~{S})-1-(3-bromophenyl)-3-[2-(2-morpholin-4-ylethoxy)ethylamino]-3-oxidanylidene-propyl]carbamoyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-5-cyano-thieno[2,3-b]pyridine-2-carboxylic acid
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).