BioLiP

PDB

BioLiP

PDB CCD ID:

PNV

Number of entries in BioLiP:

Chemical formula:

C16 H18 N2 O5 S

InChI:

InChI=1S/C16H18N2O5S/c1-16(2)12(15(21)22)18-13(20)11(14(18)24-16)17-10(19)8-23-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1

InChIKey:

BPLBGHOLXOTWMN-MBNYWOFBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)O)C
CACTVS 3.385	CC1(C)S[CH]2[CH](NC(=O)COc3ccccc3)C(=O)N2[CH]1C(O)=O
OpenEye OEToolkits 2.0.6	CC1(C(N2C(S1)C(C2=O)NC(=O)COc3ccccc3)C(=O)O)C
ACDLabs 12.01	c1c(cccc1)OCC(NC2C(N3C2SC(C)(C)C3C(=O)O)=O)=O
CACTVS 3.385	CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(O)=O

Name:

(2S,5R,6R)-3,3-DIMETHYL-7-OXO-6-(2-PHENOXYACETAMIDO)-4-THIA-1- AZABICYCLO(3.2.0)HEPTANE-2-CARBOXYLIC ACID;
PENICILLIN V

ChEMBL:

CHEMBL615

DrugBank:

DB00417

ZINC:

ZINC000003831282

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).