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BioLiP

PDB CCD ID: 8CZ
Number of entries in BioLiP: 1
Chemical formula: C11 H16 N2 O S
InChI: InChI=1S/C11H16N2OS/c1-7-10(15-6-12-7)11(14)13(3)8(2)9-4-5-9/h6,8-9H,4-5H2,1-3H3/t8-/m0/s1
InChIKey: BVKVTOXEFCBBBM-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](C1CC1)N(C)C(=O)c2scnc2C
CACTVS 3.385C[CH](C1CC1)N(C)C(=O)c2scnc2C
ACDLabs 12.01O=C(N(C)C(C)C1CC1)c1scnc1C
OpenEye OEToolkits 2.0.7Cc1c(scn1)C(=O)N(C)C(C)C2CC2
OpenEye OEToolkits 2.0.7Cc1c(scn1)C(=O)N(C)[C@@H](C)C2CC2
Name:N-[(1S)-1-cyclopropylethyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
ZINC: ZINC000058283492
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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