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BioLiP

PDB CCD ID: A1BQ7
Number of entries in BioLiP: 1
Chemical formula: C13 H15 N5 O2
InChI: InChI=1S/C13H15N5O2/c14-11(19)8-2-1-5-18(7-8)13(20)9-3-4-15-12-10(9)6-16-17-12/h3-4,6,8H,1-2,5,7H2,(H2,14,19)(H,15,16,17)/t8-/m0/s1
InChIKey: VGFDAVBEVLFUNW-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0c1cnc2c(c1C(=O)N3CCC[C@@H](C3)C(=O)N)cn[nH]2
OpenEye OEToolkits 3.1.0.0c1cnc2c(c1C(=O)N3CCCC(C3)C(=O)N)cn[nH]2
CACTVS 3.385NC(=O)[C@H]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23
ACDLabs 14.52NC(=O)C1CCCN(C1)C(=O)c1ccnc2[NH]ncc12
CACTVS 3.385NC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3[nH]ncc23
Name:(3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-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).
  • 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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