BioLiP

PDB

BioLiP

PDB CCD ID:

V0C

Number of entries in BioLiP:

Chemical formula:

C12 H14 Br N3

InChI:

InChI=1S/C12H14BrN3/c13-11-3-1-10(2-4-11)12(9-14)16-7-5-15-6-8-16/h1-4,12,15H,5-8H2/t12-/m1/s1

InChIKey:

XVWJNCXBTLEMBD-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br
OpenEye OEToolkits 2.0.7	c1cc(ccc1C(C#N)N2CCNCC2)Br
CACTVS 3.385	Brc1ccc(cc1)[C@@H](C#N)N2CCNCC2
CACTVS 3.385	Brc1ccc(cc1)[CH](C#N)N2CCNCC2
ACDLabs 12.01	Brc1ccc(cc1)C(C#N)N1CCNCC1

Name:

(2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile

ZINC:

ZINC000019276060

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).