BioLiP

PDB

BioLiP

PDB CCD ID:

A1IVW

Number of entries in BioLiP:

Chemical formula:

C19 H29 N3 O5

InChI:

InChI=1S/C19H29N3O5/c1-5-8-9-15(24)22-16-13(19(25)26)10-14(20)17(21-11(4)23)18(16)27-12(6-2)7-3/h1,10,12,14,16-18H,6-9,20H2,2-4H3,(H,21,23)(H,22,24)(H,25,26)/t14-,16+,17+,18+/m0/s1

InChIKey:

UQWNKPYYRBJNEV-DZOHQFGASA-N

SMILES:

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

Name:

(3~{S},4~{R},5~{R},6~{R})-4-acetamido-3-azanyl-5-pentan-3-yloxy-6-(pent-4-ynoylamino)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).