SEQ2FUN

BioLiP

PDB CCD ID: UN7
Number of entries in BioLiP: 1
Chemical formula: C21 H23 N3 O7 S
InChI: InChI=1S/C21H23N3O7S/c1-22-20(26)18-11-14-6-7-17(23-32(29,30)31)10-16(14)12-24(18)19(25)8-5-13-3-2-4-15(9-13)21(27)28/h2-4,6-7,9-10,18,23H,5,8,11-12H2,1H3,(H,22,26)(H,27,28)(H,29,30,31)/t18-/m0/s1
InChIKey: AQIMGTQPGXDDPP-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CNC(=O)[CH]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O
OpenEye OEToolkits 1.5.0CNC(=O)C1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)NS(=O)(=O)O
ACDLabs 10.04O=C(O)c1cc(ccc1)CCC(=O)N3C(C(=O)NC)Cc2c(cc(cc2)NS(=O)(=O)O)C3
CACTVS 3.341CNC(=O)[C@@H]1Cc2ccc(N[S](O)(=O)=O)cc2CN1C(=O)CCc3cccc(c3)C(O)=O
OpenEye OEToolkits 1.5.0CNC(=O)[C@@H]1Cc2ccc(cc2CN1C(=O)CCc3cccc(c3)C(=O)O)NS(=O)(=O)O
Name:3-[3-(3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4,-DIHYDRO-1H-ISOQUINOLIN-2-YL)-3-OXO-PROPYL]-BENZOIC ACID
ChEMBL: CHEMBL205997
ZINC: ZINC000014952763
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).