BioLiP

PDB

BioLiP

PDB CCD ID:

66V

Number of entries in BioLiP:

Chemical formula:

C15 H31 N4 O5

InChI:

InChI=1S/C15H31N4O5/c16-19-18-8-6-4-2-1-3-5-7-17-11-10(9-20)12(21)14(23)15(24)13(11)22/h10-17,20-24H,1-9H2/q+1/t10-,11-,12+,13+,14-,15-/m0/s1

InChIKey:

KPTZFIOZQLVZBJ-SAAWNECCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	C(CCCCN=[N+]=N)CCCNC1C(C(C(C(C1O)O)O)O)CO
CACTVS 3.385	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1NCCCCCCCCN=[N+]=N
CACTVS 3.385	OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1NCCCCCCCCN=[N+]=N
ACDLabs 12.01	C1(C(C(C(C(C1O)O)O)CO)NCCCCCCCC\N=[N+]=N)O
OpenEye OEToolkits 2.0.4	C(CCCCN=[N+]=N)CCCN[C@H]1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO

Name:

1-(8-{[(1S,2R,3S,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)cyclohexyl]amino}octyl)triaza-1,2-dien-2-ium

ZINC:

ZINC000584905252

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).