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BioLiP

PDB CCD ID: 4J6
Number of entries in BioLiP: 25
Chemical formula: C15 H26 N4 O6 S2
InChI: InChI=1S/C15H26N4O6S2/c1-7-12(11(6-20)8(2)21)19-13(15(22)23)14(7)26-10-3-9(17-5-10)4-18-27(16,24)25/h6-12,17-19,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-/m1/s1
InChIKey: QJKQOMNNBOTMCR-PQTSNVLCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1C(NC(=C1SC2CC(NC2)CNS(=O)(=O)N)C(=O)O)C(C=O)C(C)O
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1NC(=C(S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O
CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1NC(=C(S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O
OpenEye OEToolkits 1.7.6C[C@@H]1[C@@H](NC(=C1S[C@H]2C[C@H](NC2)CNS(=O)(=O)N)C(=O)O)[C@H](C=O)[C@@H](C)O
ACDLabs 12.01CC(O)C(C=O)C2NC(C(O)=O)=C(SC1CNC(CNS(N)(=O)=O)C1)C2C
Name:(4R,5S)-5-[(2S,3R)-3-hydroxy-1-oxobutan-2-yl]-4-methyl-3-({(3S,5S)-5-[(sulfamoylamino)methyl]pyrrolidin-3-yl}sulfanyl)-4,5-dihydro-1H-pyrrole-2-carboxylic acid;
Doripenem(open form, pyrroline tautomer form 1, SP2 connection to Thio)
ZINC: ZINC000584905014
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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