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BioLiP Library

PDB CCD ID: AIL
Number of entries in BioLiP: 1
Chemical formula: C13 H18 N4 O2 S2
InChI: InChI=1S/C13H18N4O2S2/c18-12(11-6-21-7-16-11)15-5-9-3-10(14-4-9)13(19)17-1-2-20-8-17/h6-7,9-10,14H,1-5,8H2,(H,15,18)/t9-,10-/m0/s1
InChIKey: KFQMVMSMRNCTET-UWVGGRQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(ncs1)C(=O)NCC2CC(NC2)C(=O)N3CCSC3
CACTVS 3.341O=C(NC[C@@H]1CN[C@@H](C1)C(=O)N2CCSC2)c3cscn3
OpenEye OEToolkits 1.5.0c1c(ncs1)C(=O)NC[C@H]2C[C@H](NC2)C(=O)N3CCSC3
ACDLabs 10.04O=C(N1CSCC1)C3NCC(CNC(=O)c2ncsc2)C3
CACTVS 3.341O=C(NC[CH]1CN[CH](C1)C(=O)N2CCSC2)c3cscn3
Name:N-{[(3S,5S)-5-(1,3-THIAZOLIDIN-3-YLCARBONYL)PYRROLIDIN-3-YL]METHYL}-1,3-THIAZOLE-4-CARBOXAMIDE
ChEMBL: CHEMBL1230909
ZINC: ZINC000013982570
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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