BioLiP

PDB

BioLiP

PDB CCD ID:

VSZ

Number of entries in BioLiP:

Chemical formula:

C18 H32 N2 O6

InChI:

InChI=1S/C18H32N2O6/c1-7-11(6)14(18(25)26)20-16(23)13(10(4)5)19-17(24)15(22)12(8-21)9(2)3/h8-15,22H,7H2,1-6H3,(H,19,24)(H,20,23)(H,25,26)/t11-,12-,13-,14-,15+/m0/s1

InChIKey:

NPCIMWWVLQVJPA-YYFQZIEXSA-N

SMILES:

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

Name:

Cystargolide A (bound);
(2S,3S)-2-[[(2S)-2-[[(2R,3S)-3-methanoyl-4-methyl-2-oxidanyl-pentanoyl]amino]-3-methyl-butanoyl]amino]-3-methyl-pentanoic 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).