BioLiP

PDB

BioLiP

PDB CCD ID:

O9H

Number of entries in BioLiP:

Chemical formula:

C22 H33 N2 O4 S

InChI:

InChI=1S/C22H32N2O4S/c1-15(2)18(23-4)12-20(28-16(3)26)22-24-19(13-25)21(29-22)10-11-27-14-17-8-6-5-7-9-17/h5-9,13,15,18,20,22-24H,10-12,14H2,1-4H3/p+1/t18-,20-,22+/m1/s1

InChIKey:

PGOBLOKJRKQHRJ-UZKOGDIHSA-O

SMILES:

Software	SMILES
CACTVS 3.385	C[NH2+][CH](C[CH](OC(C)=O)[CH]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
CACTVS 3.385	C[NH2+][C@H](C[C@@H](OC(C)=O)[C@H]1NC(=C(CCOCc2ccccc2)S1)C=O)C(C)C
OpenEye OEToolkits 2.0.7	CC(C)C(CC(C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C
OpenEye OEToolkits 2.0.7	CC(C)[C@@H](C[C@H](C1NC(=C(S1)CCOCc2ccccc2)C=O)OC(=O)C)[NH2+]C

Name:

[(1~{R},3~{R})-1-acetyloxy-1-[4-methanoyl-5-(2-phenylmethoxyethyl)-2,3-dihydro-1,3-thiazol-2-yl]-4-methyl-pentan-3-yl]-methyl-azanium

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).