BioLiP

PDB

BioLiP

PDB CCD ID:

M9P

Number of entries in BioLiP:

Chemical formula:

C7 H16 F3 N4 O

InChI:

InChI=1S/C7H15F3N4O/c8-7(9,10)5(15)4(11)2-1-3-14-6(12)13/h4-5,15H,1-3,11H2,(H4,12,13,14)/p+1/t4-,5-/m0/s1

InChIKey:

GFIZJALAYGNURK-WHFBIAKZSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C(C[C@@H]([C@@H](C(F)(F)F)O)N)CNC(=[NH2+])N
CACTVS 3.370	N[CH](CCCNC(N)=[NH2+])[CH](O)C(F)(F)F
OpenEye OEToolkits 1.7.6	C(CC(C(C(F)(F)F)O)N)CNC(=[NH2+])N
ACDLabs 12.01	FC(F)(F)C(O)C(N)CCCNC(=[NH2+])\N
CACTVS 3.370	N[C@@H](CCCNC(N)=[NH2+])[C@H](O)C(F)(F)F

Name:

amino{[(4S,5S)-4-amino-6,6,6-trifluoro-5-hydroxyhexyl]amino}methaniminium

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).