BioLiP

PDB

BioLiP

PDB CCD ID:

078

Number of entries in BioLiP:

Chemical formula:

C18 H24 N2 O2

InChI:

InChI=1S/C18H24N2O2/c19-15(11-13-7-3-1-4-8-13)18(22)17(20)16(21)12-14-9-5-2-6-10-14/h1-10,15-18,21-22H,11-12,19-20H2/t15-,16+,17+,18+/m0/s1

InChIKey:

FMWGQMVNSHZGIZ-BSDSXHPESA-N

SMILES:

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

Name:

(2R,3R,4R,5S)-3,5-bis(azanyl)-1,6-diphenyl-hexane-2,4-diol

ZINC:

ZINC000098207772

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).