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BioLiP

PDB CCD ID: HRA
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl N4 O4
InChI: InChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
InChIKey: JSFCZQSJQXFJDS-QAPCUYQASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)NC5CCC(OC5)CO
CACTVS 3.385OC[CH]1CC[CH](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23
CACTVS 3.385OC[C@@H]1CC[C@H](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)N[C@@H]5CC[C@H](OC5)CO
ACDLabs 12.01C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5
Name:1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
ChEMBL: CHEMBL4756476
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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