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BioLiP

PDB CCD ID: YG7
Number of entries in BioLiP: 2
Chemical formula: C26 H27 N5 O2
InChI: InChI=1S/C26H27N5O2/c27-16-18-4-6-23-22(13-18)19(17-29-23)3-1-2-8-30-9-11-31(12-10-30)21-5-7-24-20(14-21)15-25(33-24)26(28)32/h4-7,13-15,17,29H,1-3,8-12H2,(H2,28,32)
InChIKey: SGEGOXDYSFKCPT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ccc2[NH]cc(CCCCN3CCN(CC3)c3cc4cc(oc4cc3)C(N)=O)c2c1
CACTVS 3.385NC(=O)c1oc2ccc(cc2c1)N3CCN(CCCCc4c[nH]c5ccc(cc45)C#N)CC3
OpenEye OEToolkits 2.0.7c1cc2c(cc1C#N)c(c[nH]2)CCCCN3CCN(CC3)c4ccc5c(c4)cc(o5)C(=O)N
Name:5-{4-[4-(5-cyano-1H-indol-3-yl)butyl]piperazin-1-yl}-1-benzofuran-2-carboxamide
ChEMBL: CHEMBL439849
DrugBank: DB06684
ZINC: ZINC000001542113
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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