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BioLiP

PDB CCD ID: P8H
Number of entries in BioLiP: 2
Chemical formula: C15 H20 Br N3 O
InChI: InChI=1S/C15H20BrN3O/c16-13-9-12(10-17-11-13)15(20)19-7-3-14(4-8-19)18-5-1-2-6-18/h9-11,14H,1-8H2
InChIKey: CQERVFFAOOUFEQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1c(cncc1Br)C(=O)N2CCC(CC2)N3CCCC3
CACTVS 3.370Brc1cncc(c1)C(=O)N2CCC(CC2)N3CCCC3
ACDLabs 12.01Brc1cc(cnc1)C(=O)N3CCC(N2CCCC2)CC3
Name:3-bromo-5-[(4-pyrrolidin-1-ylpiperidin-1-yl)carbonyl]pyridine
ChEMBL: CHEMBL1235119
ZINC: ZINC000048551259
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).
  • 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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