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BioLiP

PDB CCD ID: 1XZ
Number of entries in BioLiP: 1
Chemical formula: C27 H31 N7 O3
InChI: InChI=1S/C27H31N7O3/c1-3-25(35)29-19-13-17(26-21-8-4-5-9-22(21)31-32-26)12-18(14-19)27(36)28-15-20-16-34(33-30-20)23-10-6-7-11-24(23)37-2/h4-5,8-9,12-14,16,23-24H,3,6-7,10-11,15H2,1-2H3,(H,28,36)(H,29,35)(H,31,32)/t23-,24-/m1/s1
InChIKey: SQKSGNQRUQLTDE-DNQXCXABSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)[C@@H]3CCCC[C@H]3OC)c4c5ccccc5n[nH]4
OpenEye OEToolkits 2.0.7CCC(=O)Nc1cc(cc(c1)C(=O)NCc2cn(nn2)C3CCCCC3OC)c4c5ccccc5n[nH]4
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[CH]5CCCC[CH]5OC
CACTVS 3.385CCC(=O)Nc1cc(cc(c1)c2[nH]nc3ccccc23)C(=O)NCc4cn(nn4)[C@@H]5CCCC[C@H]5OC
Name:3-(2~{H}-indazol-3-yl)-~{N}-[[1-[(1~{R},2~{R})-2-methoxycyclohexyl]-1,2,3-triazol-4-yl]methyl]-5-(propanoylamino)benzamide
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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