BioLiP

PDB

BioLiP

PDB CCD ID:

CGZ

Number of entries in BioLiP:

Chemical formula:

C14 H19 N3 O3 S

InChI:

InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1

InChIKey:

OQFCXJDXHCDLHX-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1c(ccc2c1CCCC2C3=NCCN3)O
OpenEye OEToolkits 2.0.7	CS(=O)(=O)Nc1c(ccc2c1CCC[C@@H]2C3=NCCN3)O
CACTVS 3.385	C[S](=O)(=O)Nc1c(O)ccc2[CH](CCCc12)C3=NCCN3
ACDLabs 12.01	CS(=O)(=O)Nc1c(O)ccc2C(CCCc21)C1=NCCN1
CACTVS 3.385	C[S](=O)(=O)Nc1c(O)ccc2[C@H](CCCc12)C3=NCCN3

Name:

N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

ChEMBL:

CHEMBL133451

ZINC:

ZINC000003995494

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).