BioLiP

PDB

BioLiP

PDB CCD ID:

HX9

Number of entries in BioLiP:

Chemical formula:

C14 H24 N4 O7

InChI:

InChI=1S/C14H24N4O7/c1-7(12(21)18-25)15-13(22)10(16-8(2)19)5-4-6-11(14(23)24)17-9(3)20/h7,10-11,25H,4-6H2,1-3H3,(H,15,22)(H,16,19)(H,17,20)(H,18,21)(H,23,24)/t7-,10+,11-/m1/s1

InChIKey:

OVQLZBDGLZLNSO-PPKCKEKNSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(=O)NO)NC(=O)C(CCCC(C(=O)O)NC(=O)C)NC(=O)C
OpenEye OEToolkits 2.0.7	C[C@H](C(=O)NO)NC(=O)[C@H](CCC[C@H](C(=O)O)NC(=O)C)NC(=O)C
CACTVS 3.385	C[CH](NC(=O)[CH](CCC[CH](NC(C)=O)C(O)=O)NC(C)=O)C(=O)NO
CACTVS 3.385	C[C@@H](NC(=O)[C@H](CCC[C@@H](NC(C)=O)C(O)=O)NC(C)=O)C(=O)NO

Name:

(2~{R},6~{S})-2,6-diacetamido-7-[[(2~{R})-1-(oxidanylamino)-1-oxidanylidene-propan-2-yl]amino]-7-oxidanylidene-heptanoic acid

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).