BioLiP

PDB

BioLiP

PDB CCD ID:

A1B73

Number of entries in BioLiP:

Chemical formula:

C24 H29 F3 N4 O3 S

InChI:

InChI=1S/C24H29F3N4O3S/c25-24(26,27)18-7-5-16(6-8-18)20-15-35-21(30-20)12-29-23(33)17-3-2-10-31(13-17)22(32)14-34-19-4-1-9-28-11-19/h5-8,15,17,19,28H,1-4,9-14H2,(H,29,33)/t17-,19-/m0/s1

InChIKey:

OVPLOMYZPJLWSF-HKUYNNGSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2csc(n2)CNC(=O)[C@H]3CCCN(C3)C(=O)CO[C@H]4CCCNC4)C(F)(F)F
ACDLabs 14.52	O=C(NCc1nc(cs1)c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)COC1CCCNC1
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1c2csc(n2)CNC(=O)C3CCCN(C3)C(=O)COC4CCCNC4)C(F)(F)F
CACTVS 3.385	FC(F)(F)c1ccc(cc1)c2csc(CNC(=O)[CH]3CCCN(C3)C(=O)CO[CH]4CCCNC4)n2
CACTVS 3.385	FC(F)(F)c1ccc(cc1)c2csc(CNC(=O)[C@H]3CCCN(C3)C(=O)CO[C@H]4CCCNC4)n2

Name:

(3S)-1-({[(3S)-piperidin-3-yl]oxy}acetyl)-N-({4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}methyl)piperidine-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).