BioLiP

PDB

BioLiP

PDB CCD ID:

X3Y

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl F N5 O3 S

InChI:

InChI=1S/C18H15ClFN5O3S/c19-13-2-1-3-14(20)16(13)24-18(27)23-10-5-21-25(6-10)12-4-15(29-9-12)17(26)22-11-7-28-8-11/h1-6,9,11H,7-8H2,(H,22,26)(H2,23,24,27)

InChIKey:

ANCCTLHKRLRSAF-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC3COC3)=O)sc4
CACTVS 3.385	Fc1cccc(Cl)c1NC(=O)Nc2cnn(c2)c3csc(c3)C(=O)NC4COC4
OpenEye OEToolkits 2.0.7	c1cc(c(c(c1)Cl)NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F

Name:

4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide

ChEMBL:

CHEMBL4778645

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).