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BioLiP

PDB CCD ID: 70M
Number of entries in BioLiP: 1
Chemical formula: C24 H25 N5 O
InChI: InChI=1S/C24H25N5O/c25-15-18-4-6-21(7-5-18)29-11-9-28(10-12-29)8-2-1-3-19-17-27-23-14-24(30)20(16-26)13-22(19)23/h4-7,13-14,17,27,30H,1-3,8-12H2
InChIKey: MVSYXDAJHWZBOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5c1cc(ccc1C#N)N2CCN(CC2)CCCCc3c[nH]c4c3cc(c(c4)O)C#N
CACTVS 3.385Oc1cc2[nH]cc(CCCCN3CCN(CC3)c4ccc(cc4)C#N)c2cc1C#N
Name:3-[4-[4-(4-cyanophenyl)piperazin-1-yl]butyl]-6-oxidanyl-1~{H}-indole-5-carbonitrile
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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