BioLiP

PDB

BioLiP

PDB CCD ID:

WGD

Number of entries in BioLiP:

Chemical formula:

C10 H16 F N3 S

InChI:

InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1

InChIKey:

VIPXLPYFNQHHKS-WPRPVWTQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	n1c(C)scc1CN2CC(F)CC2CN
OpenEye OEToolkits 2.0.7	Cc1nc(cs1)CN2CC(CC2CN)F
CACTVS 3.385	Cc1scc(CN2C[CH](F)C[CH]2CN)n1
CACTVS 3.385	Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1
OpenEye OEToolkits 2.0.7	Cc1nc(cs1)CN2C[C@H](C[C@H]2CN)F

Name:

1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine

ZINC:

ZINC000238856200

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).