BioLiP

PDB

BioLiP

PDB CCD ID:

A1H0Q

Number of entries in BioLiP:

Chemical formula:

C12 H21 Cl N6 O5

InChI:

InChI=1S/C12H21ClN6O5/c13-1-2-23-11-8(10(22)9(21)7(5-20)24-11)19-4-6(17-18-19)3-16-12(14)15/h4,7-11,20-22H,1-3,5H2,(H4,14,15,16)/t7-,8+,9-,10-,11+/m1/s1

InChIKey:

HOLDLWPLZAVQFV-QGKZMRNZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=N)NCc1cn(nn1)[CH]2[CH](O)[CH](O)[CH](CO)O[CH]2OCCCl
OpenEye OEToolkits 2.0.7	c1c(nnn1C2C(C(C(OC2OCCCl)CO)O)O)CNC(=N)N
OpenEye OEToolkits 2.0.7	[H]/N=C(\N)/NCc1cn(nn1)[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OCCCl)CO)O)O
CACTVS 3.385	NC(=N)NCc1cn(nn1)[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OCCCl

Name:

1-[[1-[(2S,3S,4R,5S,6R)-2-(2-chloroethyloxy)-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]-1,2,3-triazol-4-yl]methyl]guanidine

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).