BioLiP

PDB

BioLiP

PDB CCD ID:

XHR

Number of entries in BioLiP:

Chemical formula:

C14 H30 N4 O3

InChI:

InChI=1S/C14H30N4O3/c15-18-17-8-6-4-2-1-3-5-7-16-12-9-13(20)14(21)11(12)10-19/h11-14,16,19-21H,1-10H2,(H2,15,17)/t11-,12-,13+,14+/m0/s1

InChIKey:

FSGISNCKTQXBRQ-IGQOVBAYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C1C(C(C(C1O)O)CO)NCCCCCCCCN=NN
CACTVS 3.385	NN=NCCCCCCCCN[CH]1C[CH](O)[CH](O)[CH]1CO
OpenEye OEToolkits 2.0.7	C1[C@@H]([C@@H]([C@H]([C@@H]1O)O)CO)NCCCCCCCCN=NN
CACTVS 3.385	NN=NCCCCCCCCN[C@H]1C[C@@H](O)[C@H](O)[C@H]1CO

Name:

(1R,2R,3R,4S)-4-[8-(azanyldiazenyl)octylamino]-3-(hydroxymethyl)cyclopentane-1,2-diol

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).