BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOL

Number of entries in BioLiP:

Chemical formula:

C19 H25 F N2 O3

InChI:

InChI=1S/C19H25FN2O3/c20-16-7-5-14(6-8-16)12-19(9-1-2-11-25-19)18(24)22-10-3-4-15(13-22)17(21)23/h5-8,15H,1-4,9-13H2,(H2,21,23)/t15-,19+/m0/s1

InChIKey:

FMJRSBGLYJMTSG-HNAYVOBHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[C]2(CCCCO2)Cc3ccc(F)cc3
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@@]2(CCCCO2)Cc3ccc(F)cc3
ACDLabs 14.52	O=C(N1CCCC(C1)C(N)=O)C1(Cc2ccc(F)cc2)CCCCO1
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CC2(CCCCO2)C(=O)N3CCCC(C3)C(=O)N)F
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C[C@]2(CCCCO2)C(=O)N3CCC[C@@H](C3)C(=O)N)F

Name:

(3S)-1-{(2R)-2-[(4-fluorophenyl)methyl]oxane-2-carbonyl}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).