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BioLiP Library

PDB CCD ID: A14
Number of entries in BioLiP: 1
Chemical formula: C15 H22 N2 O6 S
InChI: InChI=1S/C15H22N2O6S/c1-15(2)9(14(22)23)8-11(19)10(12(8)24-15)17-7(18)5-3-4-6(16)13(20)21/h6,8-10,12H,3-5,16H2,1-2H3,(H,17,18)(H,20,21)(H,22,23)/t6-,8-,9-,10+,12-/m0/s1
InChIKey: FIHUDIADLMVJET-CEAFUOJOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O)=O)C(=O)[C@@H]2[C@H]1C(O)=O
CACTVS 3.341CC1(C)S[CH]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2[CH]1C(O)=O
ACDLabs 10.04O=C(O)C1C(SC2C(C(=O)C12)NC(=O)CCCC(C(=O)O)N)(C)C
OpenEye OEToolkits 1.5.0CC1(C(C2C(S1)C(C2=O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C
OpenEye OEToolkits 1.5.0CC1([C@@H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@@H](C(=O)O)N)C(=O)O)C
Name:(1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID
ZINC: ZINC000016052232
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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