SEQ2FUN

BioLiP

PDB CCD ID: LC6
Number of entries in BioLiP: 10
Chemical formula: C47 H46 N6 O8 S2
InChI: InChI=1S/C47H46N6O8S2/c1-31-28-33(46(54)50-63(59,60)36-22-24-40(43(29-36)53(57)58)48-34(25-26-51(2)3)30-62-35-14-5-4-6-15-35)21-23-37(31)41-18-10-19-42-39(45(47(55)56)49-52(41)42)17-11-27-61-44-20-9-13-32-12-7-8-16-38(32)44/h4-10,12-16,18-24,28-29,34,48H,11,17,25-27,30H2,1-3H3,(H,50,54)(H,55,56)/t34-/m1/s1
InChIKey: BNBDPYUSBJEPGX-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])N[C@H](CCN(C)C)CSc7ccccc7
ACDLabs 12.01[O-][N+](=O)c2cc(ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O)c7ccc(c3cccc4c(c(nn34)C(=O)O)CCCOc6c5ccccc5ccc6)c(c7)C
OpenEye OEToolkits 1.7.6Cc1cc(ccc1c2cccc3n2nc(c3CCCOc4cccc5c4cccc5)C(=O)O)C(=O)NS(=O)(=O)c6ccc(c(c6)[N+](=O)[O-])NC(CCN(C)C)CSc7ccccc7
CACTVS 3.385CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
CACTVS 3.385CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(c(C)c3)c4cccc5n4nc(C(O)=O)c5CCCOc6cccc7ccccc67
Name:7-(4-{[(4-{[(2R)-4-(dimethylamino)-1-(phenylsulfanyl)butan-2-yl]amino}-3-nitrophenyl)sulfonyl]carbamoyl}-2-methylphenyl)-3-[3-(naphthalen-1-yloxy)propyl]pyrazolo[1,5-a]pyridine-2-carboxylic acid
ChEMBL: CHEMBL3126119
ZINC: ZINC000150344387
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).