SEQ2FUN

BioLiP

PDB CCD ID: EGJ
Number of entries in BioLiP: 1
Chemical formula: C27 H26 Cl F N4 O2 S
InChI: InChI=1S/C27H26ClFN4O2S/c1-17-14-27(25(34)35,9-11-33(17)16-19-6-4-8-21(28)24(19)29)15-22-20-7-3-2-5-18(20)13-23(31-22)32-26-30-10-12-36-26/h2-8,10,12-13,17H,9,11,14-16H2,1H3,(H,34,35)(H,30,31,32)/t17-,27+/m0/s1
InChIKey: GKVNGMCPNCGMBE-CBZJRKILSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1C[C](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
CACTVS 3.385C[C@H]1C[C@](CCN1Cc2cccc(Cl)c2F)(Cc3nc(Nc4sccn4)cc5ccccc35)C(O)=O
ACDLabs 12.01c5ccc(CN1CCC(C(O)=O)(CC1C)Cc2c4ccccc4cc(n2)Nc3sccn3)c(c5Cl)F
OpenEye OEToolkits 2.0.6CC1CC(CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
OpenEye OEToolkits 2.0.6C[C@H]1C[C@](CCN1Cc2cccc(c2F)Cl)(Cc3c4ccccc4cc(n3)Nc5nccs5)C(=O)O
Name:(2S,4R)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-4-({3-[(1,3-thiazol-2-yl)amino]isoquinolin-1-yl}methyl)piperidine-4-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).