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BioLiP

PDB CCD ID: J7R
Number of entries in BioLiP: 8
Chemical formula: C24 H24 Br N5 O4
InChI: InChI=1S/C24H24BrN5O4/c1-26-23(31)17-10-15(25)11-21(30(33)34)22(17)28-19-8-4-5-9-20(19)29-24(32)18-13-27-12-14-6-2-3-7-16(14)18/h2-3,6-7,10-13,19-20,28H,4-5,8-9H2,1H3,(H,26,31)(H,29,32)/t19-,20+/m1/s1
InChIKey: BPLNOSFMIIASSJ-UXHICEINSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4ccccc34)[N](=O)=O
CACTVS 3.385CNC(=O)c1cc(Br)cc(c1N[CH]2CCCC[CH]2NC(=O)c3cncc4ccccc34)[N](=O)=O
OpenEye OEToolkits 2.0.7CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=O)c3cncc4c3cccc4)N(=O)=O)Br
Name:~{N}-[(1~{S},2~{R})-2-[[4-bromanyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]isoquinoline-4-carboxamide
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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