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BioLiP

PDB CCD ID: QZ6
Number of entries in BioLiP: 1
Chemical formula: C14 H13 F N4 O2 S
InChI: InChI=1S/C14H13FN4O2S/c15-8-1-2-10-11(5-8)19-14-12(10)13(17-7-18-14)16-6-9-3-4-22(9,20)21/h1-2,5,7,9H,3-4,6H2,(H2,16,17,18,19)/t9-/m1/s1
InChIKey: QYGCDFUDMPADLQ-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)NCC4CCS4(=O)=O
OpenEye OEToolkits 2.0.7c1cc2c(cc1F)[nH]c3c2c(ncn3)NC[C@H]4CCS4(=O)=O
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(NC[CH]4CC[S]4(=O)=O)c23)c1
CACTVS 3.385Fc1ccc2c([nH]c3ncnc(NC[C@H]4CC[S]4(=O)=O)c23)c1
ACDLabs 12.01O=S1(=O)CCC1CNc1ncnc2[NH]c3cc(F)ccc3c12
Name:(2R)-2-{[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]methyl}-1lambda~6~-thietane-1,1-dione
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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