BioLiP

PDB

BioLiP

PDB CCD ID:

XOD

Number of entries in BioLiP:

Chemical formula:

C23 H33 N5 O7

InChI:

InChI=1S/C23H33N5O7/c29-14-23(33)13-17(19(30)20(31)21(23)32)25-9-4-2-1-3-8-24-16-7-6-15(12-18(16)28(34)35)22-26-10-5-11-27-22/h5-7,10-12,17,19-21,24-25,29-33H,1-4,8-9,13-14H2/t17-,19-,20+,21-,23-/m0/s1

InChIKey:

MZOLIRUJMQEVFZ-BYGOBXPBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCNC3CC(C(C(C3O)O)O)(CO)O
OpenEye OEToolkits 2.0.7	c1cnc(nc1)c2ccc(c(c2)[N+](=O)[O-])NCCCCCCN[C@H]3C[C@@]([C@H]([C@@H]([C@H]3O)O)O)(CO)O
CACTVS 3.385	OC[C]1(O)C[CH](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[CH](O)[CH](O)[CH]1O
ACDLabs 12.01	N(C1C(O)C(C(C(C1)(CO)O)O)O)CCCCCCNc3c(cc(c2ncccn2)cc3)[N+](=O)[O-]
CACTVS 3.385	OC[C@@]1(O)C[C@H](NCCCCCCNc2ccc(cc2[N+]([O-])=O)c3ncccn3)[C@H](O)[C@@H](O)[C@@H]1O

Name:

(1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(pyrimidin-2-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol

ChEMBL:

CHEMBL5197319

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).