BioLiP

PDB

BioLiP

PDB CCD ID:

DD7

Number of entries in BioLiP:

Chemical formula:

C19 H21 N O3 S

InChI:

InChI=1S/C19H21NO3S/c21-17-16(20-11-13-7-3-1-4-8-13)15-12-22-19(23-15)18(17)24-14-9-5-2-6-10-14/h1-10,15-21H,11-12H2/t15-,16-,17+,18-,19-/m1/s1

InChIKey:

PZKNEARJFSZCKB-UJWQCDCRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CNC2C3COC(O3)C(C2O)Sc4ccccc4
CACTVS 3.385	O[C@H]1[C@H](NCc2ccccc2)[C@H]3CO[C@H](O3)[C@@H]1Sc4ccccc4
ACDLabs 12.01	c1ccccc1CNC3C2OC(OC2)C(C3O)Sc4ccccc4
CACTVS 3.385	O[CH]1[CH](NCc2ccccc2)[CH]3CO[CH](O3)[CH]1Sc4ccccc4
OpenEye OEToolkits 2.0.6	c1ccc(cc1)CN[C@@H]2[C@H]3CO[C@H](O3)[C@@H]([C@H]2O)Sc4ccccc4

Name:

(1S,2S,3S,4R,5R)-2-(benzylamino)-4-(phenylsulfanyl)-6,8-dioxabicyclo[3.2.1]octan-3-ol

ZINC:

ZINC000012483301

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).