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BioLiP

PDB CCD ID: AG1
Number of entries in BioLiP: 2
Chemical formula: C27 H17 F N4 O7 Ru
InChI: InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6;1-6(9(12)13)10-8(11)7-4-2-3-5-7;1-2;/h1-5H,(H3,19,20,21,22,23,24);2-6H,1H3,(H,10,11)(H,12,13);;/q;;+1;+2/p-1/t;6-;;/m.0../s1
InChIKey: JXIQPKSJUQUSLH-GXYYWVIJSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)C1(C=CC=C1)[Ru]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]
CACTVS 3.341C[C@H](NC(=O)C1(C=CC=C1)[Ru@]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)O)NC(=O)C1(C=CC=C1)[Ru@@]2(n3c4ccc(cc4c5c3c6[n+]2cc(cc6c7c5C(=O)NC7=O)F)O)C#[O+]
ACDLabs 10.04O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C
CACTVS 3.341C[CH](NC(=O)C1(C=CC=C1)[Ru]2(C#[O+])n3c4ccc(O)cc4c5c3c6c(cc(F)c[n+]26)c7C(=O)NC(=O)c57)C(O)=O
Name:RUTHENIUM PYRIDOCARBAZOLE
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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