BioLiP

PDB

BioLiP

PDB CCD ID:

3RM

Number of entries in BioLiP:

Chemical formula:

C14 H19 Br N6 O

InChI:

InChI=1S/C14H19BrN6O/c15-11-1-3-12(4-2-11)22-10-9-20-5-7-21(8-6-20)14-17-13(16)18-19-14/h1-4H,5-10H2,(H3,16,17,18,19)

InChIKey:

GGFPYJPCWQIIKE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Nc1[nH]c(nn1)N2CCN(CCOc3ccc(Br)cc3)CC2
OpenEye OEToolkits 1.7.2	c1cc(ccc1OCCN2CCN(CC2)c3[nH]c(nn3)N)Br
ACDLabs 12.01	Brc3ccc(OCCN2CCN(c1nnc(N)n1)CC2)cc3

Name:

5-{4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl}-4H-1,2,4-triazol-3-amine

ChEMBL:

CHEMBL1215473

ZINC:

ZINC000034123542

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).