BioLiP

PDB

BioLiP

PDB CCD ID:

X1E

Number of entries in BioLiP:

Chemical formula:

C8 H12 N2 O3 S

InChI:

InChI=1S/C8H12N2O3S/c1-8(2)4(7(12)13)10-5(11)3(9)6(10)14-8/h3-4,6H,9H2,1-2H3,(H,12,13)/t3-,4+,6-/m1/s1

InChIKey:

NGHVIOIJCVXTGV-ALEPSDHESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C
OpenEye OEToolkits 1.6.1	CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C
CACTVS 3.352	CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O
CACTVS 3.352	CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O
ACDLabs 10.04	O=C(O)C1N2C(=O)C(N)C2SC1(C)C

Name:

(2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
6-AMINOPENICILLANIC ACID

ChEMBL:

CHEMBL1236749

ZINC:

ZINC000003860188

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).