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BioLiP

PDB CCD ID: 5R7
Number of entries in BioLiP: 4
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/h6-12,14,17-18,21H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t7-,8-,9+,10+,11-,12-,14-/m1/s1
InChIKey: RBKUPZPTQNSPAV-QZOCKBNKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C[C@H]1[C@H](C(=N[C@H]1[C@H](C=O)[C@@H](C)O)C(=O)O)S[C@H]2C[C@H](NC2)CNS(=O)(=O)N
ACDLabs 12.01CC(O)C(C=O)C2N=C(C(O)=O)C(SC1CNC(CNS(N)(=O)=O)C1)C2C
CACTVS 3.385C[C@@H](O)[C@@H](C=O)[C@@H]1N=C([C@H](S[C@@H]2CN[C@H](CN[S](N)(=O)=O)C2)[C@@H]1C)C(O)=O
CACTVS 3.385C[CH](O)[CH](C=O)[CH]1N=C([CH](S[CH]2CN[CH](CN[S](N)(=O)=O)C2)[CH]1C)C(O)=O
OpenEye OEToolkits 1.7.6CC1C(C(=NC1C(C=O)C(C)O)C(=O)O)SC2CC(NC2)CNS(=O)(=O)N
Name:(2~{S},3~{R})-3-methyl-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(sulfamoylamino)meth yl]pyrrolidin-3-yl]sulfanyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid;
Doripenem(open form, pyrroline tautomer form 3, SP3 connection to Thio as R isomer)
ZINC: ZINC000263620964
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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