BioLiP

PDB

BioLiP

PDB CCD ID:

SOX

Number of entries in BioLiP:

Chemical formula:

C16 H20 N2 O5 S

InChI:

InChI=1S/C16H20N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24(16)23)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14,23-24H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

InChIKey:

WMPGEOZLAYOFHH-MBNYWOFBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1(C(N2C(S1O)C(C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
ACDLabs 10.04	O=C2N1C(C(=O)O)C(C)(C)S(O)C1C2NC(=O)Cc3ccccc3
OpenEye OEToolkits 1.5.0	CC1([C@@H](N2[C@H]([S@H]1O)[C@@H](C2=O)NC(=O)Cc3ccccc3)C(=O)O)C
CACTVS 3.341	CC1(C)[CH](N2[CH]([CH](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O
CACTVS 3.341	CC1(C)[C@@H](N2[C@@H]([C@H](NC(=O)Cc3ccccc3)C2=O)[SH]1O)C(O)=O

Name:

N-[(2S,4S,6R)-2-(DIHYDROXYMETHYL)-4-HYDROXY-3,3-DIMETHYL-7-OXO-4LAMBDA~4~-THIA-1-AZABICYCLO[3.2.0]HEPT-6-YL]-2-PHENYLAC ETAMIDE;
OXIDISED PENICILLIN G

DrugBank:

DB08559

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).