BioLiP

PDB

BioLiP

PDB CCD ID:

13Z

Number of entries in BioLiP:

Chemical formula:

C17 H29 F N4 O4

InChI:

InChI=1S/C17H29FN4O4/c1-16(2,3)15-21-20-14(26-15)13(25)11-6-10(18)8-22(11)12(24)7-19-17(4,5)9-23/h10-11,13,19,23,25H,6-9H2,1-5H3/t10-,11-,13+/m0/s1

InChIKey:

PHTMASAWZAGGEK-GMXVVIOVSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	FC1CC(N(C(=O)CNC(C)(C)CO)C1)C(O)c2nnc(o2)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(C)(C)c1nnc(o1)[C@@H]([C@@H]2C[C@@H](CN2C(=O)CNC(C)(C)CO)F)O
CACTVS 3.341	CC(C)(C)c1oc(nn1)[C@H](O)[C@@H]2C[C@H](F)CN2C(=O)CNC(C)(C)CO
OpenEye OEToolkits 1.5.0	CC(C)(C)c1nnc(o1)C(C2CC(CN2C(=O)CNC(C)(C)CO)F)O
CACTVS 3.341	CC(C)(C)c1oc(nn1)[CH](O)[CH]2C[CH](F)CN2C(=O)CNC(C)(C)CO

Name:

2-[(2-{(2S,4S)-2-[(R)-(5-tert-butyl-1,3,4-oxadiazol-2-yl)(hydroxy)methyl]-4-fluoropyrrolidin-1-yl}-2-oxoethyl)amino]-2-methylpropan-1-ol

ChEMBL:

CHEMBL1229644

ZINC:

ZINC000038965465

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).