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BioLiP

PDB CCD ID: VX4
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O S
InChI: InChI=1S/C11H16N2OS/c1-9-3-2-5-13(6-4-9)11(14)10-7-15-8-12-10/h7-9H,2-6H2,1H3/t9-/m0/s1
InChIKey: ORSJIQSXTAJDMZ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N2(C(c1cscn1)=O)CCC(C)CCC2
OpenEye OEToolkits 2.0.7CC1CCCN(CC1)C(=O)c2cscn2
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@H]1CCCN(CC1)C(=O)c2cscn2
CACTVS 3.385C[CH]1CCCN(CC1)C(=O)c2cscn2
Name:[(4S)-4-methylazepan-1-yl](1,3-thiazol-4-yl)methanone
ZINC: ZINC000078482923
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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