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BioLiP

PDB CCD ID: CUB
Number of entries in BioLiP: 3
Chemical formula: C5 H9 Cu Mo N O2 S
InChI: InChI=1S/C5H9NOS.Cu.Mo.O/c1-2-3-4-6-5(7)8;;;/h2-4H2,1H3;;;/q-3;+2;+6;
InChIKey: KNSQHRMNQABPBN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCCCN([C@@]12O[Mo+4]1(=O)S2)[Cu+]
OpenEye OEToolkits 1.7.2CCCCN(C12O[Mo+4]1(=O)S2)[Cu+]
CACTVS 3.370CCCCN([Cu+])[C@@]12O[Mo+4]1(=O)S2
CACTVS 3.370CCCCN([Cu+])[C]12O[Mo+4]1(=O)S2
ACDLabs 12.01[Cu+]N(CCCC)C12O[Mo+4]2(=O)S1
Name:CU(I)-S-MO(IV)(=O)O-NBIC CLUSTER
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)(download the PDF file).
  • 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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