SEQ2FUN

BioLiP

PDB CCD ID: B17
Number of entries in BioLiP: 2
Chemical formula: C17 H23 Cu N3 O9 S
InChI: InChI=1S/C17H25N3O9S.Cu/c18-30(26,27)14-3-1-13(2-4-14)17(25)19-5-7-28-9-10-29-8-6-20(11-15(21)22)12-16(23)24;/h1-4H,5-12H2,(H,19,25)(H,21,22)(H,23,24)(H2,18,26,27);/q;+2/p-2
InChIKey: NANOCILFNMRPCU-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
CACTVS 3.385N[S](=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)NCCOCCOCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
ACDLabs 10.04O=C1O[Cu]OC(=O)CN(C1)CCOCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)N
Name:{1-[4-(AMINOSULFONYL)PHENYL]-11-[(CARBOXY-KAPPAO)METHYL]-1-OXO-5,8-DIOXA-2,11-DIAZATRIDECAN-13-OATO(2-)-KAPPAO~13~}COPPER
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).