BioLiP

PDB

BioLiP

PDB CCD ID:

WJT

Number of entries in BioLiP:

Chemical formula:

C25 H30 N4 O6 S

InChI:

InChI=1S/C25H30N4O6S/c1-36(34,35)20-10-18(21-3-2-8-27-28-21)9-19(11-20)26-12-16-4-6-17(7-5-16)13-29-14-23(31)25(33)24(32)22(29)15-30/h2-11,22-26,30-33H,12-15H2,1H3/t22-,23+,24-,25-/m1/s1

InChIKey:

JBLOSSAOGRTETD-ZFFYZDHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3CC(C(C(C3CO)O)O)O)c4cccnn4
CACTVS 3.385	C[S](=O)(=O)c1cc(NCc2ccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)cc2)cc(c1)c4cccnn4
OpenEye OEToolkits 2.0.7	CS(=O)(=O)c1cc(cc(c1)NCc2ccc(cc2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)c4cccnn4
ACDLabs 12.01	CS(=O)(=O)c1cc(cc(c1)NCc1ccc(cc1)CN1CC(O)C(O)C(O)C1CO)c1cccnn1
CACTVS 3.385	C[S](=O)(=O)c1cc(NCc2ccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc2)cc(c1)c4cccnn4

Name:

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-{[4-({[(5P)-3-(methanesulfonyl)-5-(pyridazin-3-yl)phenyl]amino}methyl)phenyl]methyl}piperidine-3,4,5-triol

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).