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BioLiP

PDB CCD ID: 42P
Number of entries in BioLiP: 4
Chemical formula: C21 H26 Cl N5 O4 S
InChI: InChI=1S/C21H26ClN5O4S/c1-31-8-4-7-23-21-26-18(22)15(20-25-12-5-2-3-6-14(12)32-20)19(27-21)24-13-9-11(10-28)16(29)17(13)30/h2-3,5-6,11,13,16-17,28-30H,4,7-10H2,1H3,(H2,23,24,26,27)/t11-,13-,16-,17+/m1/s1
InChIKey: JCZKEQVPLPZLFI-ZPUIDXCVSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc4nc(nc(NC1CC(CO)C(O)C1O)c4c2nc3ccccc3s2)NCCCOC
CACTVS 3.385COCCCNc1nc(Cl)c(c(N[CH]2C[CH](CO)[CH](O)[CH]2O)n1)c3sc4ccccc4n3
CACTVS 3.385COCCCNc1nc(Cl)c(c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1)c3sc4ccccc4n3
OpenEye OEToolkits 1.9.2COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)NC4CC(C(C4O)O)CO
OpenEye OEToolkits 1.9.2COCCCNc1nc(c(c(n1)Cl)c2nc3ccccc3s2)N[C@@H]4C[C@@H]([C@H]([C@H]4O)O)CO
Name:(1R,2S,3R,5R)-3-({5-(1,3-benzothiazol-2-yl)-6-chloro-2-[(3-methoxypropyl)amino]pyrimidin-4-yl}amino)-5-(hydroxymethyl)cyclopentane-1,2-diol
ZINC: ZINC000150124004
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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