BioLiP

PDB

BioLiP

PDB CCD ID:

K3Y

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.385	Cn1cc(C(N)=O)c(n1)[CH]2CCCNC2
OpenEye OEToolkits 2.0.6	Cn1cc(c(n1)[C@@H]2CCCNC2)C(=O)N
OpenEye OEToolkits 2.0.6	Cn1cc(c(n1)C2CCCNC2)C(=O)N
CACTVS 3.385	Cn1cc(C(N)=O)c(n1)[C@@H]2CCCNC2
ACDLabs 12.01	NC(=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, 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).