BioLiP

PDB

BioLiP

PDB CCD ID:

UQH

Number of entries in BioLiP:

Chemical formula:

C25 H36 N4 O4

InChI:

InChI=1S/C25H36N4O4/c30-16-22-24(32)25(33)23(31)15-29(22)11-4-2-1-3-9-26-20-13-18(17-7-8-17)12-19(14-20)21-6-5-10-27-28-21/h5-6,10,12-14,17,22-26,30-33H,1-4,7-9,11,15-16H2/t22-,23+,24-,25-/m1/s1

InChIKey:

LSJOTQOBANSWBZ-ZFFYZDHPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O)C4CC4
ACDLabs 12.01	OCC1C(O)C(O)C(O)CN1CCCCCCNc1cc(cc(c1)C1CC1)c1cccnn1
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2cc(cc(c2)c3cccnn3)C4CC4
OpenEye OEToolkits 2.0.7	c1cc(nnc1)c2cc(cc(c2)NCCCCCCN3CC(C(C(C3CO)O)O)O)C4CC4

Name:

(2R,3R,4R,5S)-1-(6-{[(5M)-3-cyclopropyl-5-(pyridazin-3-yl)phenyl]amino}hexyl)-2-(hydroxymethyl)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).