SEQ2FUN

BioLiP

PDB CCD ID: USV
Number of entries in BioLiP: 2
Chemical formula: C22 H23 Cl2 N3 O3 S
InChI: InChI=1S/C22H23Cl2N3O3S/c1-2-15-13-26(14-18-6-3-4-9-25-18)22(28)21-8-5-7-20(15)27(21)31(29,30)19-11-16(23)10-17(24)12-19/h2-4,6,9-12,15,20-21H,1,5,7-8,13-14H2/t15-,20+,21-/m0/s1
InChIKey: KKMVHLSJYZVTJM-RVHYNSKXSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[CH]3CCC[CH]2C(=O)N(C[CH]3C=C)Cc4ccccn4
OpenEye OEToolkits 2.0.7C=C[C@H]1CN(C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4
CACTVS 3.385Clc1cc(Cl)cc(c1)[S](=O)(=O)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4
OpenEye OEToolkits 2.0.7C=CC1CN(C(=O)C2CCCC1N2S(=O)(=O)c3cc(cc(c3)Cl)Cl)Cc4ccccn4
Name:(1~{S},5~{S},6~{R})-10-[3,5-bis(chloranyl)phenyl]sulfonyl-5-ethenyl-3-(pyridin-2-ylmethyl)-3,10-diazabicyclo[4.3.1]decan-2-one
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).