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BioLiP

PDB CCD ID: 05D
Number of entries in BioLiP: 1
Chemical formula: C17 H23 N5 O
InChI: InChI=1S/C17H23N5O/c1-13-10-19-22(12-13)15-4-7-18-11-16(15)21-8-5-14(6-9-21)17(23)20(2)3/h4,7,10-12,14H,5-6,8-9H2,1-3H3
InChIKey: MYSVNUHQXQZBQE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cnn(c1)c2ccncc2N3CCC(CC3)C(=O)N(C)C
CACTVS 3.385CN(C)C(=O)C1CCN(CC1)c2cnccc2n3cc(C)cn3
ACDLabs 12.01CN(C)C(=O)C1CCN(CC1)c1cnccc1n1cc(C)cn1
Name:N,N-dimethyl-1-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]piperidine-4-carboxamide
ChEMBL: CHEMBL4532699
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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