BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3O

Number of entries in BioLiP:

Chemical formula:

C12 H19 N3 O4 S

InChI:

InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10+/m1/s1

InChIKey:

NIJGFQHESQFJAG-KYXWUPHJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C(C=O)C1CC(C(=N1)C(=O)O)SCCNC=N)O
OpenEye OEToolkits 2.0.7	[H]/N=C/NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@H](C=O)[C@@H](C)O
CACTVS 3.385	C[C@@H](O)[C@@H](C=O)[C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O
CACTVS 3.385	C[CH](O)[CH](C=O)[CH]1C[CH](SCCNC=N)C(=N1)C(O)=O

Name:

(2~{R},4~{S})-4-(2-methanimidamidoethylsulfanyl)-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
d1_2S_imipenem

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).