BioLiP

PDB

BioLiP

PDB CCD ID:

A1B4O

Number of entries in BioLiP:

Chemical formula:

C14 H17 Cl F N3 O2

InChI:

InChI=1S/C14H17ClFN3O2/c1-8(12-10(15)4-5-11(16)18-12)14(21)19-6-2-3-9(7-19)13(17)20/h4-5,8-9H,2-3,6-7H2,1H3,(H2,17,20)/t8-,9-/m0/s1

InChIKey:

QEUIIYABWPSJMA-IUCAKERBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(c1c(ccc(n1)F)Cl)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2nc(F)ccc2Cl
CACTVS 3.385	C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2nc(F)ccc2Cl
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1c(ccc(n1)F)Cl)C(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(C(C)c1nc(F)ccc1Cl)N1CCCC(C1)C(N)=O

Name:

(3S)-1-[(2S)-2-(3-chloro-6-fluoropyridin-2-yl)propanoyl]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).