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BioLiP

PDB CCD ID: EIO
Number of entries in BioLiP: 1
Chemical formula: C13 H20 N5 O2 S2
InChI: InChI=1S/C13H20N5O2S2/c1-9-8-20-6-5-18(9)11-7-10(16-12(17-11)21-2)13(3-4-13)22(14,15)19/h7,9,14-15H,3-6,8H2,1-2H3/q+1/t9-/m1/s1
InChIKey: IBTBNJWCWMILQN-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O
ACDLabs 12.01NS(N)(O)C1(CC1)c1cc(nc(SC)n1)N1CCOCC1C
CACTVS 3.385CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[CH]3C
OpenEye OEToolkits 2.0.7C[C@@H]1COCCN1c2cc(nc(n2)SC)C3(CC3)[S+](=N)(=N)=O
CACTVS 3.385CSc1nc(cc(n1)C2(CC2)[S+](=N)(=N)=O)N3CCOC[C@H]3C
Name:(3R)-4-[6-{1-[diamino(hydroxy)-lambda~4~-sulfanyl]cyclopropyl}-2-(methylsulfanyl)pyrimidin-4-yl]-3-methylmorpholine
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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