SEQ2FUN

BioLiP

PDB CCD ID: A1BKS
Number of entries in BioLiP: 1
Chemical formula: C25 H29 F N4 O3 S
InChI: InChI=1S/C25H29FN4O3S/c1-2-12-30(24-9-7-20-21(24)4-3-5-22(20)26)25(31)17-10-13-29(14-11-17)34(32,33)19-6-8-23-18(15-19)16-27-28-23/h3-6,8,15-17,24H,2,7,9-14H2,1H3,(H,27,28)/t24-/m1/s1
InChIKey: ZAMIBFZZLIZYNL-XMMPIXPASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0CCCN([C@@H]1CCc2c1cccc2F)C(=O)C3CCN(CC3)S(=O)(=O)c4ccc5c(c4)cn[nH]5
ACDLabs 14.52Fc1cccc2c1CCC2N(CCC)C(=O)C1CCN(CC1)S(=O)(=O)c1cc2cn[NH]c2cc1
CACTVS 3.385CCCN([CH]1CCc2c(F)cccc12)C(=O)C3CCN(CC3)[S](=O)(=O)c4ccc5[nH]ncc5c4
OpenEye OEToolkits 3.1.0.0CCCN(C1CCc2c1cccc2F)C(=O)C3CCN(CC3)S(=O)(=O)c4ccc5c(c4)cn[nH]5
CACTVS 3.385CCCN([C@@H]1CCc2c(F)cccc12)C(=O)C3CCN(CC3)[S](=O)(=O)c4ccc5[nH]ncc5c4
Name:VU6007678
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).