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BioLiP

PDB CCD ID: IM2
Number of entries in BioLiP: 53
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/h5-9,15,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-/m1/s1
InChIKey: UACUABDJLSUFFC-IWSPIJDZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[H]/N=C/NCCSC1=C(N[C@H](C1)[C@H](C=O)[C@@H](C)O)C(=O)O
ACDLabs 12.01O=C(O)C1=C(SCCNC=[N@H])CC(N1)C(C=O)C(O)C
CACTVS 3.370C[C@@H](O)[C@@H](C=O)[C@H]1CC(=C(N1)C(O)=O)SCCNC=N
OpenEye OEToolkits 1.7.6CC(C(C=O)C1CC(=C(N1)C(=O)O)SCCNC=N)O
CACTVS 3.370C[CH](O)[CH](C=O)[CH]1CC(=C(N1)C(O)=O)SCCNC=N
Name:(5R)-5-[(1S,2R)-1-formyl-2-hydroxypropyl]-3-[(2-{[(E)-iminomethyl]amino}ethyl)sulfanyl]-4,5-dihydro-1H-pyrrole-2-carbox ylic acid;
IMIPENEM, open form;
N-FORMIMIDOYL-THIENAMYCINE, open form
ZINC: ZINC000103040234
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L 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).

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