SEQ2FUN

BioLiP

PDB CCD ID: A1CTX
Number of entries in BioLiP: 1
Chemical formula: C16 H19 N5 O2
InChI: InChI=1S/C16H19N5O2/c22-12-7-10-4-5-11(8-12)21(10)16(23)19-14-9-18-20-15(14)13-3-1-2-6-17-13/h1-3,6,9-12,22H,4-5,7-8H2,(H,18,20)(H,19,23)/t10-,11+,12+
InChIKey: IIMVWCQYCQRIGG-GDNZZTSVSA-N
SMILES:
SoftwareSMILES
ACDLabs 14.52OC1CC2CCC(C1)N2C(=O)Nc1c[NH]nc1c1ncccc1
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3C4CCC3CC(C4)O
OpenEye OEToolkits 3.1.0.0c1ccnc(c1)c2c(c[nH]n2)NC(=O)N3[C@@H]4CC[C@H]3CC(C4)O
CACTVS 3.385O[CH]1C[CH]2CC[CH](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4
CACTVS 3.385O[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)Nc3c[nH]nc3c4ccccn4
Name:(1R,3r,5S)-3-hydroxy-N-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]-8-azabicyclo[3.2.1]octane-8-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).