BioLiP

PDB

BioLiP

PDB CCD ID:

7B7

Number of entries in BioLiP:

Chemical formula:

C21 H26 N4 O3

InChI:

InChI=1S/C21H26N4O3/c1-28-19-7-3-2-5-17(19)18-6-4-12-25(18)20(26)14-24-21(27)23-13-15-8-10-16(22)11-9-15/h2-3,5,7-11,18H,4,6,12-14,22H2,1H3,(H2,23,24,27)/t18-/m1/s1

InChIKey:

VJEMAKQKNYWEFQ-GOSISDBHSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1ccccc1[CH]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6	COc1ccccc1C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
CACTVS 3.370	COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(N)cc3
ACDLabs 12.01	O=C(N2C(c1c(OC)cccc1)CCC2)CNC(=O)NCc3ccc(N)cc3
OpenEye OEToolkits 1.7.6	COc1ccccc1[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N

Name:

1-(4-aminobenzyl)-3-{2-[(2R)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}urea

ZINC:

ZINC000098208571

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).