BioLiP

PDB

BioLiP

PDB CCD ID:

C4Y

Number of entries in BioLiP:

Chemical formula:

C20 H24 N4 O2

InChI:

InChI=1S/C20H24N4O2/c21-17-10-8-15(9-11-17)13-22-20(26)23-14-19(25)24-12-4-7-18(24)16-5-2-1-3-6-16/h1-3,5-6,8-11,18H,4,7,12-14,21H2,(H2,22,23,26)/t18-/m1/s1

InChIKey:

DBVKUBKWQMJAPI-GOSISDBHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	c1ccc(cc1)C2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
OpenEye OEToolkits 1.9.2	c1ccc(cc1)[C@H]2CCCN2C(=O)CNC(=O)NCc3ccc(cc3)N
CACTVS 3.385	Nc1ccc(CNC(=O)NCC(=O)N2CCC[CH]2c3ccccc3)cc1
ACDLabs 12.01	N(Cc1ccc(cc1)N)C(=O)NCC(=O)N2CCCC2c3ccccc3
CACTVS 3.385	Nc1ccc(CNC(=O)NCC(=O)N2CCC[C@@H]2c3ccccc3)cc1

Name:

1-(4-aminobenzyl)-3-{2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl}urea

ChEMBL:

CHEMBL3799575

ZINC:

ZINC000584905531

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).