BioLiP

PDB

BioLiP

PDB CCD ID:

MT5

Number of entries in BioLiP:

Chemical formula:

C15 H30 N3 O4

InChI:

InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-8-16-15-17-9-10-11(19)12(20)13(21)14(22)18(10)15/h10-14,19-22H,2-9H2,1H3,(H,16,17)/p+1/t10-,11-,12+,13-,14-/m1/s1

InChIKey:

DGGJYTDCPYQDLL-RKQHYHRCSA-O

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CCCCCCCC[NH+]=C1NCC2N1C(C(C(C2O)O)O)O
OpenEye OEToolkits 1.6.1	CCCCCCCC\[NH+]=C\1/NC[C@H]2N1[C@@H]([C@@H]([C@H]([C@@H]2O)O)O)O
CACTVS 3.352	CCCCCCCC[NH+]=C1NC[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)N12
CACTVS 3.352	CCCCCCCC[NH+]=C1NC[CH]2[CH](O)[CH](O)[CH](O)[CH](O)N12
ACDLabs 10.04	OC2C1N(C(/NC1)=[NH+]\CCCCCCCC)C(O)C(O)C2O

Name:

N-[(3E,5R,6R,7S,8R,8AR)-5,6,7,8-TETRAHYDROXYHEXAHYDROIMIDAZO[1,5-A]PYRIDIN-3(2H)-YLIDENE]OCTAN-1-AMINIUM

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).