BioLiP

PDB

BioLiP

PDB CCD ID:

EPW

Number of entries in BioLiP:

Chemical formula:

C17 H30 N2 O7

InChI:

InChI=1S/C17H30N2O7/c1-7(2)10(16(23)24)13(20)15(22)18-11(8(3)4)14(21)19-12(9(5)6)17(25)26/h7-13,20H,1-6H3,(H,18,22)(H,19,21)(H,23,24)(H,25,26)/t10-,11-,12-,13+/m0/s1

InChIKey:

AEDSWBBILSEDHQ-ZDEQEGDKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](O)[C@H](C(C)C)C(O)=O)C(C)C)C(O)=O
CACTVS 3.385	CC(C)[CH](NC(=O)[CH](NC(=O)[CH](O)[CH](C(C)C)C(O)=O)C(C)C)C(O)=O
OpenEye OEToolkits 2.0.6	CC(C)C(C(C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)O)O)C(=O)O
OpenEye OEToolkits 2.0.6	CC(C)[C@@H]([C@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O)C(=O)O

Name:

Cystargolide B- bound form

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).