SEQ2FUN

BioLiP

PDB CCD ID: H4H
Number of entries in BioLiP: 2
Chemical formula: C15 H15 Cl N2 O3 S
InChI: InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1
InChIKey: RHQQLCMXOXXSOP-CWSCBRNRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)C#N
OpenEye OEToolkits 2.0.6c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)Cl)C#N
CACTVS 3.385Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3
CACTVS 3.385Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3
Name:(1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
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).