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BioLiP

PDB CCD ID: RUM
Number of entries in BioLiP: 4
Chemical formula: C17 H18 Br N5 O
InChI: InChI=1S/C17H18BrN5O/c18-15-9-21-17(22-7-3-6-14(20)11-22)23(16(15)24)10-13-5-2-1-4-12(13)8-19/h1-2,4-5,9,14H,3,6-7,10-11,20H2/t14-/m1/s1
InChIKey: GGCILSXUAHLDMF-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCCC(C3)N)Br)C#N
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)C(=CN=C2N3CCC[C@H](C3)N)Br)C#N
CACTVS 3.341N[CH]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
CACTVS 3.341N[C@@H]1CCCN(C1)C2=NC=C(Br)C(=O)N2Cc3ccccc3C#N
ACDLabs 10.04N#Cc1ccccc1CN3C(=O)C(Br)=CN=C3N2CC(N)CCC2
Name:2-({2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-6-oxopyrimidin-1(6H)-yl}methyl)benzonitrile
ChEMBL: CHEMBL1235761
ZINC: ZINC000058638406
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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