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BioLiP

PDB CCD ID: PCU
Number of entries in BioLiP: 0
Chemical formula: C44 H36 Cu N8
InChI: InChI=1S/C44H36N8.Cu/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31;/h5-28H,1-4H3;/q-4;+4
InChIKey: VSZLZGDEQJGAOM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04c56\C(=C1/C=CN(C=C1)C)c%11ccc%12C(=C2/C=CN(C=C2)C)/c%10ccc9C(=C3/C=CN(C=C3)C)/c8ccc7C(=C4/C=CN(C=C4)C)/c(cc5)n6[Cu](n78)(n9%10)n%11%12
OpenEye OEToolkits 1.5.0CN1C=CC(=C2c3ccc4n3[Cu]56n7c2ccc7C(=C8C=CN(C=C8)C)c9n5c(cc9)C(=C2C=CN(C=C2)C)c2n6c(cc2)C4=C2C=CN(C=C2)C)C=C1
CACTVS 3.341CN1C=CC(C=C1)=C2c3ccc4n3[Cu]56n7c2ccc7C(=C8C=CN(C)C=C8)c9ccc(n59)C(=C%10C=CN(C)C=C%10)c%11ccc(n6%11)C4=C%12C=CN(C)C=C%12
Name:CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PORPHYRIN
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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