BioLiP

PDB

BioLiP

PDB CCD ID:

A1JXD

Number of entries in BioLiP:

Chemical formula:

C16 H19 N3 O4 S

InChI:

InChI=1S/C16H19N3O4S/c1-9-8-24-15(19-13(9)16(22)23)11(7-20)18-14(21)12(17)10-5-3-2-4-6-10/h2-7,9,11-12,15H,8,17H2,1H3,(H,18,21)(H,22,23)/t9?,11-,12-,15-/m1/s1

InChIKey:

SGDBJNVCNZNWTA-MSJRJPAQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC1CS[C@@H](N=C1C(=O)O)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N
CACTVS 3.385	C[C@H]1CS[C@@H](N=C1C(O)=O)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O
OpenEye OEToolkits 2.0.7	CC1CSC(N=C1C(=O)O)C(C=O)NC(=O)C(c2ccccc2)N
CACTVS 3.385	C[CH]1CS[CH](N=C1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O

Name:

(2~{R})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-5,6-dihydro-2~{H}-1,3-thiazine-4-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).