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BioLiP

PDB CCD ID: 6T3
Number of entries in BioLiP: 5
Chemical formula: C28 H32 N4 O3
InChI: InChI=1S/C28H32N4O3/c1-2-13-32(12-1)14-17-35-27-9-8-25-19-24(27)21-34-16-4-3-15-33-20-22-6-5-7-23(18-22)26-10-11-29-28(30-25)31-26/h3-11,18-19H,1-2,12-17,20-21H2,(H,29,30,31)/b4-3+
InChIKey: HWXVIOGONBBTBY-ONEGZZNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COCC=CCOC2)OCCN5CCCC5
OpenEye OEToolkits 2.0.5c1cc2cc(c1)-c3ccnc(n3)Nc4ccc(c(c4)COC/C=C/COC2)OCCN5CCCC5
CACTVS 3.385C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COCC=CCOCc2c3)c5
CACTVS 3.385C1CCN(C1)CCOc2ccc3Nc4nccc(n4)c5cccc(COC/C=C/COCc2c3)c5
Name:11-(2-pyrrolidin-1-yl-ethoxy)-14,19-dioxa-5,7,26-triaza-tetracyclo[19.3.1.1(2,6).1(8,12)]heptacosa-1(25),2(26),3,5,8,10,12(27),16,21,23-decaene
ChEMBL: CHEMBL2035187
DrugBank: DB11697
ZINC: ZINC000043153645
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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