BioLiP

PDB

BioLiP

PDB CCD ID:

NFF

Number of entries in BioLiP:

Chemical formula:

C21 H24 N2 O5 S

InChI:

InChI=1S/C21H24N2O5S/c1-4-28-15-10-9-12-7-5-6-8-13(12)16(15)18(25)22-14(11-24)19-23-17(20(26)27)21(2,3)29-19/h5-11,14,17,19,23H,4H2,1-3H3,(H,22,25)(H,26,27)/t14-,17+,19-/m1/s1

InChIKey:

XDLYHUOUOKHAMD-DKSSEZFCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CCOc1ccc2ccccc2c1C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
ACDLabs 12.01	O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)c3c2ccccc2ccc3OCC
OpenEye OEToolkits 1.7.6	CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
CACTVS 3.370	CCOc1ccc2ccccc2c1C(=O)N[CH](C=O)[CH]3N[CH](C(O)=O)C(C)(C)S3
CACTVS 3.370	CCOc1ccc2ccccc2c1C(=O)N[C@H](C=O)[C@@H]3N[C@@H](C(O)=O)C(C)(C)S3

Name:

(2R,4S)-2-[(1R)-1-{[(2-ethoxynaphthalen-1-yl)carbonyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
Nafcillin, bound form

ZINC:

ZINC000095921260

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).