BioLiP

PDB

BioLiP

PDB CCD ID:

IO0

Number of entries in BioLiP:

Chemical formula:

C14 H23 N3 O6 S

InChI:

InChI=1S/C14H23N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h6-9,11H,3-5,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1

InChIKey:

NKCVUNAEQXDNRK-ATZCPNFKSA-N

SMILES:

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

Name:

(2S)-2-azanyl-6-[[(2R)-1-[[(2R)-3-methyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanylidene-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid;
ACdV thioaldehyde

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).