BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVV

Number of entries in BioLiP:

Chemical formula:

C16 H27 N3 O5

InChI:

InChI=1S/C16H27N3O5/c1-5-10(6-2)24-15-13(18-8(3)20)11(16(22)23)7-12(17)14(15)19-9(4)21/h7,10,12-15H,5-6,17H2,1-4H3,(H,18,20)(H,19,21)(H,22,23)/t12-,13+,14+,15+/m0/s1

InChIKey:

DQMSSUUCAPUMMT-GBJTYRQASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(CC)O[C@H]1[C@@H]([C@H](C=C([C@H]1NC(=O)C)C(=O)O)N)NC(=O)C
OpenEye OEToolkits 2.0.7	CCC(CC)OC1C(C(C=C(C1NC(=O)C)C(=O)O)N)NC(=O)C
CACTVS 3.385	CCC(CC)O[CH]1[CH](NC(C)=O)[CH](N)C=C([CH]1NC(C)=O)C(O)=O
CACTVS 3.385	CCC(CC)O[C@H]1[C@H](NC(C)=O)[C@@H](N)C=C([C@H]1NC(C)=O)C(O)=O

Name:

(3~{S},4~{R},5~{R},6~{R})-4,6-diacetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic acid;
(3~{S},4~{R},5~{R},6~{R})-4,6-diacetamido-3-azanyl-5-pentan-3-yloxy-cyclohexene-1-carboxylic 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).