BioLiP

PDB

BioLiP

PDB CCD ID:

Y16

Number of entries in BioLiP:

Chemical formula:

C14 H26 N2 O6

InChI:

InChI=1S/C14H26N2O6/c1-14(2,3)6-5-8(17)10(19)11(20)12(22-4)13(21)16-7-9(15)18/h5-6,8,10-12,17,19-20H,7H2,1-4H3,(H2,15,18)(H,16,21)/b6-5+/t8-,10+,11-,12-/m1/s1

InChIKey:

AVLHKXXFCITIMH-JXTMJACFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC(C)(C)C=CC(C(C(C(C(=O)NCC(=O)N)OC)O)O)O
ACDLabs 12.01	O=C(NCC(=O)N)C(OC)C(O)C(O)C(O)/C=C/C(C)(C)C
OpenEye OEToolkits 1.7.6	CC(C)(C)/C=C/[C@H]([C@@H]([C@H]([C@H](C(=O)NCC(=O)N)OC)O)O)O
CACTVS 3.370	CO[C@H]([C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C)C(=O)NCC(N)=O
CACTVS 3.370	CO[CH]([CH](O)[CH](O)[CH](O)C=CC(C)(C)C)C(=O)NCC(N)=O

Name:

(E,2R,3R,4S,5R)-N-(2-azanyl-2-oxidanylidene-ethyl)-2-methoxy-8,8-dimethyl-3,4,5-tris(oxidanyl)non-6-enamide

ChEMBL:

CHEMBL1738934

ZINC:

ZINC000066156877

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).