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BioLiP

PDB CCD ID: 9I4
Number of entries in BioLiP: 2
Chemical formula: C46 H41 N3 O7
InChI: InChI=1S/C46H41N3O7/c1-30-9-13-40-36(23-30)38(27-44(50)51)42(55-40)15-11-32-5-3-7-34(25-32)29-49-21-19-48(20-22-49)18-17-47-46(54)35-8-4-6-33(26-35)12-16-43-39(28-45(52)53)37-24-31(2)10-14-41(37)56-43/h3-10,13-14,23-26H,17-22,27-29H2,1-2H3,(H,47,54)(H,50,51)(H,52,53)
InChIKey: PBDFKGPSHQGUAI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)Cc1c2cc(C)ccc2oc1C#Cc1cccc(c1)C(=O)NCCN1CCN(CC1)Cc1cccc(c1)C#Cc1oc2ccc(C)cc2c1CC(=O)O
CACTVS 3.385Cc1ccc2oc(C#Cc3cccc(CN4CCN(CCNC(=O)c5cccc(c5)C#Cc6oc7ccc(C)cc7c6CC(O)=O)CC4)c3)c(CC(O)=O)c2c1
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1)c(c(o2)C#Cc3cccc(c3)CN4CCN(CC4)CCNC(=O)c5cccc(c5)C#Cc6c(c7cc(ccc7o6)C)CC(=O)O)CC(=O)O
Name:(2-{[3-({4-[2-(3-{[3-(carboxymethyl)-5-methyl-1-benzofuran-2-yl]ethynyl}benzamido)ethyl]piperazin-1-yl}methyl)phenyl]ethynyl}-5-methyl-1-benzofuran-3-yl)acetic acid
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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