BioLiP

PDB

BioLiP

PDB CCD ID:

FI0

Number of entries in BioLiP:

Chemical formula:

C15 H26 N2 O

InChI:

InChI=1S/C15H26N2O/c1-3-12(2)10-17-11-15(18)14(16)9-13-7-5-4-6-8-13/h4-8,12,14-15,17-18H,3,9-11,16H2,1-2H3/t12-,14-,15+/m0/s1

InChIKey:

BCCHGVZYNCKDJB-AEGPPILISA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(C(N)Cc1ccccc1)CNCC(C)CC
OpenEye OEToolkits 1.7.2	CC[C@H](C)CNC[C@H]([C@H](Cc1ccccc1)N)O
CACTVS 3.370	CC[C@H](C)CNC[C@@H](O)[C@@H](N)Cc1ccccc1
OpenEye OEToolkits 1.7.2	CCC(C)CNCC(C(Cc1ccccc1)N)O
CACTVS 3.370	CC[CH](C)CNC[CH](O)[CH](N)Cc1ccccc1

Name:

(2R,3S)-3-amino-1-{[(2S)-2-methylbutyl]amino}-4-phenylbutan-2-ol

ZINC:

ZINC000098208886

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).