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BioLiP

PDB CCD ID: K3Y
Number of entries in BioLiP: 3
Chemical formula: C10 H16 N4 O
InChI: InChI=1S/C10H16N4O/c1-14-6-8(10(11)15)9(13-14)7-3-2-4-12-5-7/h6-7,12H,2-5H2,1H3,(H2,11,15)/t7-/m1/s1
InChIKey: PVGLDQISVNLVSL-SSDOTTSWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1cc(C(N)=O)c(n1)[CH]2CCCNC2
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)[C@@H]2CCCNC2)C(=O)N
OpenEye OEToolkits 2.0.6Cn1cc(c(n1)C2CCCNC2)C(=O)N
CACTVS 3.385Cn1cc(C(N)=O)c(n1)[C@@H]2CCCNC2
ACDLabs 12.01NC(=O)c2c(C1CCCNC1)nn(C)c2
Name:1-methyl-3-[(3R)-piperidin-3-yl]-1H-pyrazole-4-carboxamide
ZINC: ZINC000170087587
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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