BioLiP

PDB

BioLiP

PDB CCD ID:

F0Q

Number of entries in BioLiP:

Chemical formula:

C23 H27 Br N8 O2

InChI:

InChI=1S/C23H27BrN8O2/c1-30-28-21(27-29-30)15-31(14-16-8-10-17(25)11-9-16)23(34)26-13-22(33)32-12-4-7-20(32)18-5-2-3-6-19(18)24/h2-3,5-6,8-11,20H,4,7,12-15,25H2,1H3,(H,26,34)/t20-/m1/s1

InChIKey:

DZZMUGFFAZZVFF-HXUWFJFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br)n1
CACTVS 3.385	Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N3CCC[CH]3c4ccccc4Br)n1
OpenEye OEToolkits 2.0.6	Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCCC3c4ccccc4Br
OpenEye OEToolkits 2.0.6	Cn1nc(nn1)CN(Cc2ccc(cc2)N)C(=O)NCC(=O)N3CCC[C@@H]3c4ccccc4Br

Name:

1-[(4-aminophenyl)methyl]-3-[2-[(2~{R})-2-(2-bromophenyl)pyrrolidin-1-yl]-2-oxidanylidene-ethyl]-1-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]urea

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).