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BioLiP

PDB CCD ID: HIW
Number of entries in BioLiP: 26
Chemical formula: C12 H19 N3 O5 S
InChI: InChI=1S/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8+,9-/m1/s1
InChIKey: GGEWNUMDSNUHAH-LURQLKTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4[H]/N=C\NCCS[C@H]1C[C@@H](N=C1C(=O)O)[C@@H]([C@@H](C)O)C(=O)O
OpenEye OEToolkits 2.0.4CC(C(C1CC(C(=N1)C(=O)O)SCCNC=N)C(=O)O)O
CACTVS 3.385C[C@@H](O)[C@H]([C@H]1C[C@H](SCCNC=N)C(=N1)C(O)=O)C(O)=O
CACTVS 3.385C[CH](O)[CH]([CH]1C[CH](SCCNC=N)C(=N1)C(O)=O)C(O)=O
ACDLabs 12.01O=C(O)C1=NC(CC1SCCN[C@H]=N)C(C(O)=O)C(O)C
Name:(2R,4S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-[(2-{[(Z)-iminomethyl]amino}ethyl)sulfanyl]-3,4-dihydro-2H-pyrrole-5-ca rboxylic acid;
Hydrolyzed Imipenem
ZINC: ZINC000139534184
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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