BioLiP

PDB

BioLiP

PDB CCD ID:

UPH

Number of entries in BioLiP:

Chemical formula:

C24 H38 N4 O7

InChI:

InChI=1S/C24H38N4O7/c29-13-21-23(31)24(32)22(30)12-26(21)10-4-2-1-3-9-25-19-8-7-16(11-20(19)28(33)34)27-17-5-6-18(27)15-35-14-17/h7-8,11,17-18,21-25,29-32H,1-6,9-10,12-15H2/t17-,18+,21-,22+,23-,24-/m1/s1

InChIKey:

QGCBQROIBSZCHP-OAOHXRHQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2[C@@H]3CC[C@H]2COC3)[N+](=O)[O-])NCCCCCCN4C[C@@H]([C@H]([C@@H]([C@H]4CO)O)O)O
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[C@H]4CC[C@@H]3COC4
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)CN1CCCCCCNc2ccc(cc2[N+]([O-])=O)N3[CH]4CC[CH]3COC4
ACDLabs 12.01	OCC1C(O)C(O)C(O)CN1CCCCCCNc1ccc(cc1[N+]([O-])=O)N1C2CCC1COC2
OpenEye OEToolkits 2.0.7	c1cc(c(cc1N2C3CCC2COC3)[N+](=O)[O-])NCCCCCCN4CC(C(C(C4CO)O)O)O

Name:

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-(6-{2-nitro-4-[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]anilino}hexyl)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).