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BioLiP

PDB CCD ID: 4CT
Number of entries in BioLiP: 10
Chemical formula: C18 H20 Cl N5 O S
InChI: InChI=1S/C18H20ClN5OS/c19-13-1-3-14(4-2-13)26-9-12-7-24(8-15(12)25)6-11-5-21-17-16(11)22-10-23-18(17)20/h1-5,10,12,15,21,25H,6-9H2,(H2,20,22,23)/t12-,15+/m1/s1
InChIKey: MZZBHZOHYGEGEE-DOMZBBRYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370Nc1ncnc2c(CN3C[CH](O)[CH](CSc4ccc(Cl)cc4)C3)c[nH]c12
OpenEye OEToolkits 1.7.0c1cc(ccc1SC[C@H]2C[N@](C[C@@H]2O)Cc3c[nH]c4c3ncnc4N)Cl
ACDLabs 12.01Clc4ccc(SCC3CN(Cc2cnc1c2ncnc1N)CC3O)cc4
OpenEye OEToolkits 1.7.0c1cc(ccc1SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N)Cl
CACTVS 3.370Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4ccc(Cl)cc4)C3)c[nH]c12
Name:(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-{[(4-chlorophenyl)sulfanyl]methyl}pyrrolidin-3-ol
ChEMBL: CHEMBL1230265
ZINC: ZINC000011686335
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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