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BioLiP Library

PDB CCD ID: 67Z
Number of entries in BioLiP: 1
Chemical formula: C22 H28 N4 O4
InChI: InChI=1S/C22H28N4O4/c1-29-17-9-10-20(30-2)18(12-17)19-4-3-11-26(19)21(27)14-25-22(28)24-13-15-5-7-16(23)8-6-15/h5-10,12,19H,3-4,11,13-14,23H2,1-2H3,(H2,24,25,28)/t19-/m1/s1
InChIKey: BLBIXVAZFDEMKW-LJQANCHMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370COc1ccc(OC)c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
ACDLabs 12.01O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6COc1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370COc1ccc(OC)c(c1)[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
Name:1-(4-aminobenzyl)-3-{2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea
ZINC: ZINC000098208537
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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