BioLiP

PDB

BioLiP

PDB CCD ID:

A1BN7

Number of entries in BioLiP:

Chemical formula:

C11 H12 Cl F2 N3 O2 S

InChI:

InChI=1S/C11H12ClF2N3O2S/c12-8-7(4-16-20-8)11(13,14)10(19)17-3-1-2-6(5-17)9(15)18/h4,6H,1-3,5H2,(H2,15,18)/t6-/m0/s1

InChIKey:

GAJBKOBGGSAGFE-LURJTMIESA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)C(F)(F)c2cnsc2Cl
OpenEye OEToolkits 3.1.0.0	c1c(c(sn1)Cl)C(C(=O)N2CCC[C@@H](C2)C(=O)N)(F)F
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)C(F)(F)c2cnsc2Cl
OpenEye OEToolkits 3.1.0.0	c1c(c(sn1)Cl)C(C(=O)N2CCCC(C2)C(=O)N)(F)F
ACDLabs 14.52	FC(F)(c1cnsc1Cl)C(=O)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(5-chloro-1,2-thiazol-4-yl)di(fluoro)acetyl]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).