BioLiP

PDB

BioLiP

PDB CCD ID:

67Z

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370	COc1ccc(OC)c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
ACDLabs 12.01	O=C(N2C(c1c(OC)ccc(OC)c1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6	COc1ccc(c(c1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N)OC
CACTVS 3.370	COc1ccc(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, 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).