BioLiP

PDB

BioLiP

PDB CCD ID:

A1BW2

Number of entries in BioLiP:

Chemical formula:

C23 H23 Cl2 F6 N3 O4 S

InChI:

InChI=1S/C23H23Cl2F6N3O4S/c1-10-5-4-8-34(10)19(36)15-16(39-18(33-15)17(35)32-9-20(2,3)37)11-6-7-12(14(25)13(11)24)21(38,22(26,27)28)23(29,30)31/h6-7,10,37-38H,4-5,8-9H2,1-3H3,(H,32,35)/t10-/m0/s1

InChIKey:

ZQHVEGQHOKDZEN-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O
ACDLabs 14.52	O=C(c1nc(sc1c1ccc(c(Cl)c1Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O)N1CCCC1C
OpenEye OEToolkits 3.1.0.0	C[C@H]1CCCN1C(=O)c2c(sc(n2)C(=O)NCC(C)(C)O)c3ccc(c(c3Cl)Cl)C(C(F)(F)F)(C(F)(F)F)O
CACTVS 3.385	C[CH]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O
CACTVS 3.385	C[C@H]1CCCN1C(=O)c2nc(sc2c3ccc(c(Cl)c3Cl)C(O)(C(F)(F)F)C(F)(F)F)C(=O)NCC(C)(C)O

Name:

(5P)-5-[2,3-dichloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2-hydroxy-2-methylpropyl)-4-[(2S)-2-methylpyrrolidine-1-carbonyl]-1,3-thiazole-2-carboxamide

ChEMBL:

CHEMBL5931531

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).