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BioLiP

PDB CCD ID: 6H7
Number of entries in BioLiP: 1
Chemical formula: C15 H21 N3 O5 S
InChI: InChI=1S/C15H21N3O5S/c1-5-10-9(6(2)19)14(21)18(10)11(15(22)23)12(5)24-7-3-8(13(16)20)17-4-7/h5-10,17,19H,3-4H2,1-2H3,(H2,16,20)(H,22,23)/t5-,6-,7+,8+,9-,10-/m1/s1
InChIKey: PYMGGHYWYIWWQW-NRNPDCPVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N)C(=O)O)[C@@H](C)O
CACTVS 3.385C[C@@H](O)[C@@H]1[C@H]2[C@@H](C)C(=C(N2C1=O)C(O)=O)S[C@@H]3CN[C@@H](C3)C(N)=O
CACTVS 3.385C[CH](O)[CH]1[CH]2[CH](C)C(=C(N2C1=O)C(O)=O)S[CH]3CN[CH](C3)C(N)=O
OpenEye OEToolkits 2.0.7CC1C2C(C(=O)N2C(=C1SC3CC(NC3)C(=O)N)C(=O)O)C(C)O
ACDLabs 12.01OC(C)C1C(=O)N2C(=C(SC3CC(NC3)C(N)=O)C(C)C12)C(=O)O
Name:(1S,4R,5S,6S)-3-{[(3S,5S)-5-carbamoylpyrrolidin-3-yl]sulfanyl}-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;
ertapenem
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)(download the PDF file).
  • 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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