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BioLiP

PDB CCD ID: XA4
Number of entries in BioLiP: 5
Chemical formula: C30 H38 N8 O2
InChI: InChI=1S/C30H38N8O2/c1-20-6-5-13-40-29-24(17-31-36(29)4)26-16-23(14-21(2)32-26)28(39)34-30-33-25-8-7-22(15-27(25)38(30)18-20)19-37-11-9-35(3)10-12-37/h7-8,14-17,20H,5-6,9-13,18-19H2,1-4H3,(H,33,34,39)/t20-/m1/s1
InChIKey: AIQBYZOTCIQTGW-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2c1c6nc(cc(C(=O)N=C5N(CC(C)CCCOc1n(C)n2)c3c(ccc(c3)CN4CCN(CC4)C)N5)c6)C
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCCC(CN4c5cc(ccc5NC4=NC2=O)CN6CCN(CC6)C)C)C
OpenEye OEToolkits 2.0.7Cc1cc2cc(n1)-c3cnn(c3OCCC[C@H](CN\4c5cc(ccc5N/C4=N\C2=O)CN6CCN(CC6)C)C)C
CACTVS 3.385C[CH]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
CACTVS 3.385C[C@@H]1CCCOc2n(C)ncc2c3cc(cc(C)n3)C(=O)N=C4Nc5ccc(CN6CCN(C)CC6)cc5N4C1
Name:(20R)-10,15,20-trimethyl-2-[(4-methylpiperazin-1-yl)methyl]-18,19,20,21-tetrahydro-15H,17H-12,8-(metheno)pyrazolo[3',4':2,3][1,5,10,12]oxatriazacycloheptadecino[12,11-a]benzimidazol-7(6H)-one
ChEMBL: CHEMBL4537790
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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