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BioLiP

PDB CCD ID: 7IR
Number of entries in BioLiP: 1
Chemical formula: C36 H39 N7 O6
InChI: InChI=1S/C36H39N7O6/c1-22-12-24(13-26-21-39-42-31(22)26)15-29-34(45)43(2)5-7-48-9-11-49-10-8-47-6-3-4-23-14-28-32(38-19-23)41-35(46)36(28)17-25-16-27(33(44)40-29)20-37-30(25)18-36/h3-4,12-14,16,19-21,29H,5-11,15,17-18H2,1-2H3,(H,39,42)(H,40,44)(H,38,41,46)/b4-3+/t29-,36+/m1/s1
InChIKey: WFNICSMUXDNGSD-UIPUDODGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1[nH]nc2)CC3C(=O)N(CCOCCOCCOCC=Cc4cc5c(nc4)NC(=O)C56Cc7cc(cnc7C6)C(=O)N3)C
CACTVS 3.385CN1CCOCCOCCOC/C=C/c2cnc3NC(=O)[C@]4(Cc5cc(cnc5C4)C(=O)N[C@H](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
CACTVS 3.385CN1CCOCCOCCOCC=Cc2cnc3NC(=O)[C]4(Cc5cc(cnc5C4)C(=O)N[CH](Cc6cc(C)c7[nH]ncc7c6)C1=O)c3c2
OpenEye OEToolkits 2.0.7Cc1cc(cc2c1[nH]nc2)C[C@@H]3C(=O)N(CCOCCOCCOC/C=C/c4cc5c(nc4)NC(=O)[C@]56Cc7cc(cnc7C6)C(=O)N3)C
Name:(1S,10R,23E)-12-methyl-10-[(7-methyl-1H-indazol-5-yl)methyl]-15,18,21-trioxa-5,9,12,27,29-pentazapentacyclo[23.5.2.11,4.13,7.028,31]tetratriaconta-3(33),4,6,23,25(32),26,28(31)-heptaene-8,11,30-trione
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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