BioLiP

PDB

BioLiP

PDB CCD ID:

XD1

Number of entries in BioLiP:

Chemical formula:

C8 H14 N2 O3 S

InChI:

InChI=1S/C8H14N2O3S/c1-8(2)5(7(12)13)10-6(14-8)4(9)3-11/h3-6,10H,9H2,1-2H3,(H,12,13)/t4-,5+,6-/m1/s1

InChIKey:

SVTWYXMNISTMAS-NGJCXOISSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	CC1([C@@H](N[C@H](S1)[C@@H](C=O)N)C(=O)O)C
ACDLabs 12.01	O=C(O)C1NC(SC1(C)C)C(N)C=O
OpenEye OEToolkits 1.7.6	CC1(C(NC(S1)C(C=O)N)C(=O)O)C
CACTVS 3.370	CC1(C)S[CH](N[CH]1C(O)=O)[CH](N)C=O
CACTVS 3.370	CC1(C)S[C@@H](N[C@H]1C(O)=O)[C@H](N)C=O

Name:

(2R,4S)-2-[(1R)-1-amino-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid;
6-aminopenicillian, bound form

ZINC:

ZINC000103561120

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).