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BioLiP

PDB CCD ID: B30
Number of entries in BioLiP: 8
Chemical formula: C13 H15 Cu N3 O7 S
InChI: InChI=1S/C13H17N3O7S.Cu/c14-24(22,23)10-3-1-9(2-4-10)13(21)15-5-6-16(7-11(17)18)8-12(19)20;/h1-4H,5-8H2,(H,15,21)(H,17,18)(H,19,20)(H2,14,22,23);/q;+2/p-2
InChIKey: IZSCVVCMRVDVFM-UHFFFAOYSA-L
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2)S(=O)(=O)N
CACTVS 3.341N[S](=O)(=O)c1ccc(cc1)C(=O)NCCN2CC(=O)O[Cu]OC(=O)C2
ACDLabs 10.04O=C1O[Cu]OC(=O)CN(C1)CCNC(=O)c2ccc(cc2)S(=O)(=O)N
Name:{2,2'-[(2-{[4-(AMINOSULFONYL)BENZOYL]AMINO}ETHYL)IMINO]DIACETATO(2-)-KAPPAO}COPPER
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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