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BioLiP Library

PDB CCD ID: V0C
Number of entries in BioLiP: 1
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1[C@@H](C#N)N2CCNCC2)Br
OpenEye OEToolkits 2.0.7c1cc(ccc1C(C#N)N2CCNCC2)Br
CACTVS 3.385Brc1ccc(cc1)[C@@H](C#N)N2CCNCC2
CACTVS 3.385Brc1ccc(cc1)[CH](C#N)N2CCNCC2
ACDLabs 12.01Brc1ccc(cc1)C(C#N)N1CCNCC1
Name:(2S)-(4-bromophenyl)(piperazin-1-yl)acetonitrile
ZINC: ZINC000019276060
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • 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).

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