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BioLiP

PDB CCD ID: 4F0
Number of entries in BioLiP: 1
Chemical formula: C13 H19 N5 O S
InChI: InChI=1S/C13H19N5OS/c1-20-6-9-4-18(5-10(9)19)3-8-2-15-12-11(8)16-7-17-13(12)14/h2,7,9-10,15,19H,3-6H2,1H3,(H2,14,16,17)/t9-,10+/m0/s1
InChIKey: NTHMDFGHOCNNOE-VHSXEESVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CSCC1CN(CC1O)Cc2c[nH]c3c2ncnc3N
CACTVS 3.385CSC[CH]1CN(C[CH]1O)Cc2c[nH]c3c(N)ncnc23
CACTVS 3.385CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c(N)ncnc23
ACDLabs 12.01c1nc(c3c(n1)c(CN2CC(CSC)C(C2)O)cn3)N
OpenEye OEToolkits 1.9.2CSC[C@@H]1CN(C[C@H]1O)Cc2c[nH]c3c2ncnc3N
Name:(3S,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(methylsulfanyl)methyl]pyrrolidin-3-ol
ChEMBL: CHEMBL3604360
ZINC: ZINC000058546763
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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