BioLiP

PDB

BioLiP

PDB CCD ID:

G1V

Number of entries in BioLiP:

Chemical formula:

C23 H17 Cl4 N5 O3

InChI:

InChI=1S/C23H17Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,9-11,19,28H,7-8H2,(H,29,33)(H,30,34)/t10-,11+,19+

InChIKey:

HZTMZIIFOWDZHC-QEAOQQLJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)Nc2cn(nc2C(=O)NC3C4C3CNC4)C(=O)c5c(cccc5Cl)Cl)Cl
CACTVS 3.385	Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3[CH]4CNC[CH]34)C(=O)c5c(Cl)cccc5Cl
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)C(=O)Nc2cn(nc2C(=O)NC3[C@H]4[C@@H]3CNC4)C(=O)c5c(cccc5Cl)Cl)Cl
CACTVS 3.385	Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3[C@H]4CNC[C@@H]34)C(=O)c5c(Cl)cccc5Cl

Name:

N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide;
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-1H-pyrazole-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).