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BioLiP

PDB CCD ID: V3S
Number of entries in BioLiP: 2
Chemical formula: C16 H21 N5 O2
InChI: InChI=1S/C16H21N5O2/c1-11(2)21-10-17-20-15(21)12-6-5-8-14(18-12)19-16(22)13-7-3-4-9-23-13/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3,(H,18,19,22)/t13-/m1/s1
InChIKey: ZKCUEAJARGYWOA-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)n1cnnc1c2cccc(NC(=O)[CH]3CCCCO3)n2
CACTVS 3.385CC(C)n1cnnc1c2cccc(NC(=O)[C@H]3CCCCO3)n2
ACDLabs 12.01c3n(c(c2cccc(NC(=O)C1CCCCO1)n2)nn3)C(C)C
OpenEye OEToolkits 2.0.7CC(C)n1cnnc1c2cccc(n2)NC(=O)C3CCCCO3
OpenEye OEToolkits 2.0.7CC(C)n1cnnc1c2cccc(n2)NC(=O)[C@H]3CCCCO3
Name:(2R)-N-{6-[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]pyridin-2-yl}oxane-2-carboxamide
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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