BioLiP

PDB

BioLiP

PDB CCD ID:

X5B

Number of entries in BioLiP:

Chemical formula:

C26 H31 Cl N4 O4

InChI:

InChI=1S/C26H31ClN4O4/c27-20-12-19(22-2-1-9-29-30-22)13-21(14-20)28-10-7-17-3-5-18(6-4-17)8-11-31-15-24(33)26(35)25(34)23(31)16-32/h1-6,9,12-14,23-26,28,32-35H,7-8,10-11,15-16H2/t23-,24+,25-,26-/m1/s1

InChIKey:

OCKWGRBGNLPCDQ-XDZVQPMWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4CC(C(C(C4CO)O)O)O
OpenEye OEToolkits 2.0.7	c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
ACDLabs 12.01	Clc1cc(cc(c1)NCCc1ccc(CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2

Name:

(2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-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).