SEQ2FUN

BioLiP

PDB CCD ID: EK8
Number of entries in BioLiP: 1
Chemical formula: C32 H38 N2 O4
InChI: InChI=1S/C32H38N2O4/c1-2-19-38-30-16-11-25(21-27(32(36)37)20-24-9-5-3-6-10-24)22-28(30)23-33-31(35)26-12-14-29(15-13-26)34-17-7-4-8-18-34/h3,5-6,9-16,22,27H,2,4,7-8,17-21,23H2,1H3,(H,33,35)(H,36,37)/t27-/m1/s1
InChIKey: ISYAJDFASPMBOB-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)CC(Cc4ccccc4)C(=O)O
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)N3CCCCC3)C[C@@H](Cc4ccccc4)C(=O)O
CACTVS 3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
CACTVS 3.370CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)N4CCCCC4
ACDLabs 12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c3ccc(cc3)N4CCCCC4
Name:(2R)-2-benzyl-3-[3-({[4-(piperidin-1-yl)benzoyl]amino}methyl)-4-propoxyphenyl]propanoic acid
ChEMBL: CHEMBL3317858
ZINC: ZINC000098208833
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).