SEQ2FUN

BioLiP

PDB CCD ID: 1J2
Number of entries in BioLiP: 1
Chemical formula: C24 H31 N5 O3 S
InChI: InChI=1S/C24H31N5O3S/c1-33(31,32)19-10-14-28(15-11-19)21-3-2-4-22-20(21)12-16-29(22)23-9-13-25-24(27-23)26-17-5-7-18(30)8-6-17/h2-4,9,12-13,16-19,30H,5-8,10-11,14-15H2,1H3,(H,25,26,27)/t17-,18-
InChIKey: VUQJMYORHRVTLM-IYARVYRRSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=S(=O)(C5CCN(c4c3ccn(c1nc(ncc1)NC2CCC(O)CC2)c3ccc4)CC5)C
CACTVS 3.370C[S](=O)(=O)[CH]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[CH]5CC[CH](O)CC5)n4
CACTVS 3.370C[S](=O)(=O)[C@H]1CCN(CC1)c2cccc3n(ccc23)c4ccnc(N[C@@H]5CC[C@@H](O)CC5)n4
OpenEye OEToolkits 1.7.6CS(=O)(=O)C1CCN(CC1)c2cccc3c2ccn3c4ccnc(n4)NC5CCC(CC5)O
Name:trans-4-[(4-{4-[4-(methylsulfonyl)piperidin-1-yl]-1H-indol-1-yl}pyrimidin-2-yl)amino]cyclohexanol
ChEMBL: CHEMBL2392833
ZINC: ZINC000100628674
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).