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BioLiP Library

PDB CCD ID: 7RD
Number of entries in BioLiP: 2
Chemical formula: C14 H19 N3 O2 S
InChI: InChI=1S/C14H19N3O2S/c1-4-10(2)9-14(3)12(18)11(13(19)20-14)7-5-6-8-16-17-15/h4,9,18H,1,5-8H2,2-3H3/b10-9+/t14-/m1/s1
InChIKey: YWCFDTCBMVZYIG-ATWMFIQVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C=C)=C[C]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
OpenEye OEToolkits 1.9.2CC(=CC1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)C=C
OpenEye OEToolkits 1.9.2C/C(=C\[C@@]1(C(=C(C(=O)S1)CCCCN=[N+]=[N-])O)C)/C=C
CACTVS 3.385C\C(C=C)=C/[C@@]1(C)SC(=O)C(=C1O)CCCCN=[N+]=[N-]
ACDLabs 12.01O=C1SC(/C=C(/C=C)C)(C(O)=C1CCCC/N=[N+]=[N-])C
Name:(R,E)-3-(4-AZIDOBUTYL)-4-HYDROXY-5-METHYL-5-(2-METHYLBUTA-1,3-DIEN-1-YL)THIOPHEN-2(5H)-ONE
ChEMBL: CHEMBL4556828
ZINC: ZINC000098208579
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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