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BioLiP

PDB CCD ID: B5S
Number of entries in BioLiP: 1
Chemical formula: C23 H26 N3 O4
InChI: InChI=1S/C23H25N3O4/c1-29-20-13-18(12-19(27)15-20)25-17-8-9-21(22(14-17)30-11-5-10-24)23(28)26-16-6-3-2-4-7-16/h2-4,6-9,12-15,25,27H,5,10-11,24H2,1H3,(H,26,28)/p+1
InChIKey: TUABKEMVLJKHPG-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1cc(cc(c1)O)Nc2ccc(c(c2)OCCC[NH3+])C(=O)Nc3ccccc3
CACTVS 3.385COc1cc(O)cc(Nc2ccc(C(=O)Nc3ccccc3)c(OCCC[NH3+])c2)c1
ACDLabs 12.01O=C(Nc1ccccc1)c2ccc(cc2OCCC[NH3+])Nc3cc(O)cc(OC)c3
Name:3-{5-[(3-hydroxy-5-methoxyphenyl)amino]-2-(phenylcarbamoyl)phenoxy}propan-1-aminium
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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