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BioLiP

PDB CCD ID: FUO
Number of entries in BioLiP: 4
Chemical formula: C31 H36 N4 O3
InChI: InChI=1S/C31H36N4O3/c36-30(33-22-25-4-2-1-3-5-25)21-28-11-8-27(23-32-28)26-9-12-29(13-10-26)38-19-18-34-14-16-35(17-15-34)31(37)20-24-6-7-24/h1-5,8-13,23-24H,6-7,14-22H2,(H,33,36)
InChIKey: ZSFOXUGASROPSO-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O=C(Cc1ccc(cn1)c2ccc(OCCN3CCN(CC3)C(=O)CC4CC4)cc2)NCc5ccccc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNC(=O)Cc2ccc(cn2)c3ccc(cc3)OCCN4CCN(CC4)C(=O)CC5CC5
Name:2-[5-[4-[2-[4-(2-cyclopropylethanoyl)piperazin-1-yl]ethoxy]phenyl]pyridin-2-yl]-N-(phenylmethyl)ethanamide
ChEMBL: CHEMBL5088088
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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