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BioLiP

PDB CCD ID: UGX
Number of entries in BioLiP: 1
Chemical formula: C18 H23 N3 O2 S
InChI: InChI=1S/C18H23N3O2S/c1-18(2,3)11-20-16(22)7-14-8-19-17(23)15-6-13(9-21(14)15)12-4-5-24-10-12/h4-6,9-10,14H,7-8,11H2,1-3H3,(H,19,23)(H,20,22)/t14-/m0/s1
InChIKey: PNMQDIXULZYDDT-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CNC(=O)C[CH]1CNC(=O)c2cc(cn12)c3cscc3
ACDLabs 12.01O=C3c2n(cc(c1ccsc1)c2)C(CC(=O)NCC(C)(C)C)CN3
CACTVS 3.385CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2cc(cn12)c3cscc3
OpenEye OEToolkits 1.9.2CC(C)(C)CNC(=O)CC1CNC(=O)c2n1cc(c2)c3ccsc3
OpenEye OEToolkits 1.9.2CC(C)(C)CNC(=O)C[C@H]1CNC(=O)c2n1cc(c2)c3ccsc3
Name:N-(2,2-dimethylpropyl)-2-[1-oxo-7-(thiophen-3-yl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
ZINC: ZINC000095920975
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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