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BioLiP Library

PDB CCD ID: OS2
Number of entries in BioLiP: 3
Chemical formula: C15 H19 N5 O S
InChI: InChI=1S/C15H19N5OS/c1-2-3-22-8-11-6-20(7-12(11)21)5-10-4-17-14-13(10)18-9-19-15(14)16/h1,4,9,11-12,17,21H,3,5-8H2,(H2,16,18,19)/t11-,12+/m1/s1
InChIKey: MQJBNGGMAUMWEV-NEPJUHHUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C#CCSC[C@H]1CN(C[C@@H]1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385Nc1ncnc2c(CN3C[CH](O)[CH](CSCC#C)C3)c[nH]c12
OpenEye OEToolkits 2.0.6C#CCSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
ACDLabs 12.01OC3CN(Cc2c1ncnc(c1nc2)N)CC3CSCC#C
CACTVS 3.385Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSCC#C)C3)c[nH]c12
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(prop-2-yn-1-yl)sulfanyl]methyl}pyrrolidin-3-ol
ChEMBL: CHEMBL4445386
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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