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BioLiP

PDB CCD ID: EK1
Number of entries in BioLiP: 1
Chemical formula: C31 H31 N3 O4
InChI: InChI=1S/C31H31N3O4/c1-2-17-38-28-14-9-23(19-26(31(36)37)18-22-7-4-3-5-8-22)20-27(28)21-34-30(35)25-12-10-24(11-13-25)29-32-15-6-16-33-29/h3-16,20,26H,2,17-19,21H2,1H3,(H,34,35)(H,36,37)/t26-/m1/s1
InChIKey: DEAVJKJURZRSJV-AREMUKBSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)C[C@@H](Cc4ccccc4)C(=O)O
OpenEye OEToolkits 1.7.6CCCOc1ccc(cc1CNC(=O)c2ccc(cc2)c3ncccn3)CC(Cc4ccccc4)C(=O)O
CACTVS 3.370CCCOc1ccc(C[C@@H](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
CACTVS 3.370CCCOc1ccc(C[CH](Cc2ccccc2)C(O)=O)cc1CNC(=O)c3ccc(cc3)c4ncccn4
ACDLabs 12.01O=C(O)C(Cc1ccccc1)Cc2cc(c(OCCC)cc2)CNC(=O)c4ccc(c3ncccn3)cc4
Name:(2R)-2-benzyl-3-[4-propoxy-3-({[4-(pyrimidin-2-yl)benzoyl]amino}methyl)phenyl]propanoic acid
ChEMBL: CHEMBL2377530
ZINC: ZINC000096909580
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)(download the PDF file).
  • 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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