BioLiP

PDB

BioLiP

PDB CCD ID:

A1BSS

Number of entries in BioLiP:

Chemical formula:

C13 H19 N5 O2

InChI:

InChI=1S/C13H19N5O2/c14-11(19)8-2-1-5-18(7-8)13(20)9-3-4-15-12-10(9)6-16-17-12/h6,8-9H,1-5,7H2,(H2,14,19)(H2,15,16,17)/t8-,9-/m0/s1

InChIKey:

DUAFBFAQMMCFPO-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c2c([nH]n1)NCC[C@H]2C(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2CCNc3[nH]ncc23
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2CCNc3[nH]ncc23
OpenEye OEToolkits 3.1.0.0	c1c2c([nH]n1)NCCC2C(=O)N3CCCC(C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1CCNc2[NH]ncc21

Name:

(3S)-1-[(4S)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-4-carbonyl]piperidine-3-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).