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BioLiP

PDB CCD ID: 7B2
Number of entries in BioLiP: 2
Chemical formula: C27 H29 Cl N9 O
InChI: InChI=1S/C27H29ClN9O/c1-13-18-9-29-37-26(23-17(5)34(7)15(3)20(23)12-38)30-31-27(37)24(18)21(35(13)8)11-36-10-19-14(2)33(6)16(4)22(19)25(28)32-36/h9-10,12H,11H2,1-8H3/q+1
InChIKey: NGGFPHTYSIHBDE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cnn3c(c2c(n1C)C[n+]4cc5c(n(c(c5c(n4)Cl)C)C)C)nnc3c6c(n(c(c6C=O)C)C)C
CACTVS 3.385Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
Name:
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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