SEQ2FUN

BioLiP

PDB CCD ID: LZE
Number of entries in BioLiP: 2
Chemical formula: C16 H17 Cl2 N5 O2
InChI: InChI=1S/C16H17Cl2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
InChIKey: OVPNQJVDAFNBDN-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c(c(c1)Cl)C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3)Cl
CACTVS 3.341Clc1cccc(Cl)c1C(=O)Nc2c[nH]nc2C(=O)NC3CCNCC3
ACDLabs 10.04O=C(NC1CCNCC1)c3nncc3NC(=O)c2c(Cl)cccc2Cl
Name:4-{[(2,6-dichlorophenyl)carbonyl]amino}-N-piperidin-4-yl-1H-pyrazole-3-carboxamide
ChEMBL: CHEMBL445813
DrugBank: DB08142
ZINC: ZINC000016052857

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).