BioLiP

PDB

BioLiP

PDB CCD ID:

WTF

Number of entries in BioLiP:

Chemical formula:

C21 H22 F N3 O3 S2

InChI:

InChI=1S/C21H22FN3O3S2/c1-3-30(27,28)19-7-5-4-6-16(19)20(26)25-11-10-24(13-14(25)2)21-23-17-9-8-15(22)12-18(17)29-21/h4-9,12,14H,3,10-11,13H2,1-2H3/t14-/m0/s1

InChIKey:

UKQOLPNYRVPCBM-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccccc1C(=O)N2CCN(CC2C)c3nc4ccc(cc4s3)F
ACDLabs 12.01	CCS(=O)(=O)c4c(C(=O)N1C(CN(CC1)c2nc3c(s2)cc(cc3)F)C)cccc4
CACTVS 3.385	CC[S](=O)(=O)c1ccccc1C(=O)N2CCN(C[CH]2C)c3sc4cc(F)ccc4n3
OpenEye OEToolkits 2.0.6	CCS(=O)(=O)c1ccccc1C(=O)N2CCN(C[C@@H]2C)c3nc4ccc(cc4s3)F

Name:

[2-(ethylsulfonyl)phenyl][(2S)-4-(6-fluoro-1,3-benzothiazol-2-yl)-2-methylpiperazin-1-yl]methanone

ChEMBL:

CHEMBL4641320

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).