BioLiP

PDB

BioLiP

PDB CCD ID:

417

Number of entries in BioLiP:

Chemical formula:

C18 H19 F6 N5

InChI:

InChI=1S/C18H19F6N5/c19-12-7-14(21)13(20)6-11(12)10-2-1-9(5-15(10)25)28-3-4-29-16(8-28)26-27-17(29)18(22,23)24/h6-7,9-10,15H,1-5,8,25H2/t9-,10+,15-/m0/s1

InChIKey:

CNKRZILQBKJWDS-WMFXKJRFSA-N

SMILES:

Software	SMILES
CACTVS 3.341	N[CH]1C[CH](CC[CH]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1F)F)F)C2CCC(CC2N)N3CCn4c(nnc4C(F)(F)F)C3
CACTVS 3.341	N[C@H]1C[C@H](CC[C@@H]1c2cc(F)c(F)cc2F)N3CCn4c(C3)nnc4C(F)(F)F
OpenEye OEToolkits 1.5.0	c1c(c(cc(c1F)F)F)[C@H]2CC[C@@H](C[C@@H]2N)[N@@]3CCn4c(nnc4C(F)(F)F)C3
ACDLabs 10.04	Fc1cc(c(F)cc1F)C4CCC(N3Cc2nnc(n2CC3)C(F)(F)F)CC4N

Name:

(1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5-TRIFLUOROPHENYL)CYCLOHEXANAMINE

ChEMBL:

CHEMBL233360

DrugBank:

DB07072

ZINC:

ZINC000028822664

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).