BioLiP

PDB

BioLiP

PDB CCD ID:

D3C

Number of entries in BioLiP:

Chemical formula:

C19 H20 F6 N4 O

InChI:

InChI=1S/C19H20F6N4O/c20-14-9-16(22)15(21)8-11(14)7-12(26)3-4-27-18(30)28-5-6-29-13(10-28)1-2-17(29)19(23,24)25/h1-2,8-9,12H,3-7,10,26H2,(H,27,30)/t12-/m0/s1

InChIKey:

LULDEXNDCODGTE-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
CACTVS 3.370	N[CH](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F
OpenEye OEToolkits 1.7.6	c1cc(n2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C(F)(F)F
OpenEye OEToolkits 1.7.6	c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](Cc3cc(c(cc3F)F)F)N)C(F)(F)F
ACDLabs 12.01	Fc1cc(c(F)cc1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F

Name:

N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

ZINC:

ZINC000098208780

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).