BioLiP

PDB

BioLiP

PDB CCD ID:

FF0

Number of entries in BioLiP:

Chemical formula:

C19 H26 N2 O

InChI:

InChI=1S/C19H26N2O/c20-18(14-17-10-5-2-6-11-17)19(22)15-21-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,18-19,21-22H,7,12-15,20H2/t18-,19+/m0/s1

InChIKey:

NRTSLRUGZPIIHM-RBUKOAKNSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	OC(C(N)Cc1ccccc1)CNCCCc2ccccc2
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCCNC[C@H]([C@H](Cc2ccccc2)N)O
CACTVS 3.370	N[C@@H](Cc1ccccc1)[C@H](O)CNCCCc2ccccc2
CACTVS 3.370	N[CH](Cc1ccccc1)[CH](O)CNCCCc2ccccc2
OpenEye OEToolkits 1.7.2	c1ccc(cc1)CCCNCC(C(Cc2ccccc2)N)O

Name:

(2R,3S)-3-amino-4-phenyl-1-[(3-phenylpropyl)amino]butan-2-ol

ZINC:

ZINC000098208882

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).