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BioLiP

PDB CCD ID: 7AJ
Number of entries in BioLiP: 1
Chemical formula: C24 H28 Cl N5 O2
InChI: InChI=1S/C24H28ClN5O2/c1-28-6-8-29(9-7-28)10-11-30-15-18(16-13-22(31-2)23(32-3)14-21(16)30)20-12-17-19(25)4-5-26-24(17)27-20/h4-5,12-15H,6-11H2,1-3H3,(H,26,27)
InChIKey: XVPNLCRXVSZQCC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cc2n(CCN3CCN(C)CC3)cc(c4[nH]c5nccc(Cl)c5c4)c2cc1OC
OpenEye OEToolkits 2.0.6CN1CCN(CC1)CCn2cc(c3c2cc(c(c3)OC)OC)c4cc5c(ccnc5[nH]4)Cl
ACDLabs 12.01C1N(CCN(C1)C)CCn2cc(c3c2cc(c(c3)OC)OC)c5cc4c(nccc4Cl)n5
Name:4-chloro-2-{5,6-dimethoxy-1-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indol-3-yl}-1H-pyrrolo[2,3-b]pyridine
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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