BioLiP

PDB

BioLiP

PDB CCD ID:

A1BQS

Number of entries in BioLiP:

Chemical formula:

C14 H18 F N3 O2

InChI:

InChI=1S/C14H18FN3O2/c1-9(11-5-12(15)7-17-6-11)14(20)18-4-2-3-10(8-18)13(16)19/h5-7,9-10H,2-4,8H2,1H3,(H2,16,19)/t9-,10+/m1/s1

InChIKey:

RPBBANSDGLBREC-ZJUUUORDSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(C(C)c1cc(F)cnc1)N1CCCC(C1)C(N)=O
CACTVS 3.385	C[C@H](C(=O)N1CCC[C@@H](C1)C(N)=O)c2cncc(F)c2
OpenEye OEToolkits 3.1.0.0	CC(c1cc(cnc1)F)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	C[CH](C(=O)N1CCC[CH](C1)C(N)=O)c2cncc(F)c2
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1cc(cnc1)F)C(=O)N2CCC[C@@H](C2)C(=O)N

Name:

(3S)-1-[(2R)-2-(5-fluoropyridin-3-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).