BioLiP

PDB

BioLiP

PDB CCD ID:

A1CNU

Number of entries in BioLiP:

Chemical formula:

C15 H14 F N3 O

InChI:

InChI=1S/C15H14FN3O/c16-11-8-12(9-4-2-1-3-5-9)19-15(11)17-14(18-19)13(20)10-6-7-10/h1-5,10-12H,6-8H2/t11-,12-/m0/s1

InChIKey:

LMXPZWQVDDSYHH-RYUDHWBXSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C2CC(c3n2nc(n3)C(=O)C4CC4)F
CACTVS 3.385	F[C@H]1C[C@H](n2nc(nc12)C(=O)C3CC3)c4ccccc4
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@@H]2C[C@@H](c3n2nc(n3)C(=O)C4CC4)F
CACTVS 3.385	F[CH]1C[CH](n2nc(nc12)C(=O)C3CC3)c4ccccc4
ACDLabs 14.52	FC1CC(c2ccccc2)n2nc(nc12)C(=O)C1CC1

Name:

cyclopropyl[(4R,5S,7S)-7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

ChEMBL:

CHEMBL5314462

DrugBank:

DB21613

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).