BioLiP

PDB

BioLiP

PDB CCD ID:

LZD

Number of entries in BioLiP:

Chemical formula:

C16 H17 F2 N5 O2

InChI:

InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

InChIKey:

KOMNQBZWMCFDTQ-VIFPVBQESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(NC1CCCNC1)c3nncc3NC(=O)c2c(F)cccc2F
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)NC3CCCNC3)F
OpenEye OEToolkits 1.5.0	c1cc(c(c(c1)F)C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3)F
CACTVS 3.341	Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)N[CH]3CCCNC3
CACTVS 3.341	Fc1cccc(F)c1C(=O)Nc2c[nH]nc2C(=O)N[C@H]3CCCNC3

Name:

4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

ChEMBL:

CHEMBL1187319

DrugBank:

DB08141

ZINC:

ZINC000016052874

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).