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BioLiP

PDB CCD ID: HEL
Number of entries in BioLiP: 1
Chemical formula: C17 H25 N4 O7 S
InChI: InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/p-1/t8-,11+,12-,14+/m0/s1
InChIKey: LDJWRKFRKCXUDO-RBQWDTSBSA-M
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1(C(N2C(S1)C(C2=O)NC(=O)CCCCC(C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C
ACDLabs 10.04O=C([O-])C1N2C(=O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C2SC1(C)C
OpenEye OEToolkits 1.5.0CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)[O-])NC(=O)C[NH3+])C(=O)[O-])C
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)CCCC[C@H](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[C@H]1C([O-])=O
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)CCCC[CH](NC(=O)C[NH3+])C([O-])=O)C(=O)N2[CH]1C([O-])=O
Name:(2S,5R,6R)-6-{[(6R)-6-(GLYCYLAMINO)-7-OXIDO-7-OXOHEPTANOYL]AMINO}-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE
DrugBank: DB03820
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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