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BioLiP

PDB CCD ID: 85V
Number of entries in BioLiP: 2
Chemical formula: C23 H23 Cl N2 O5
InChI: InChI=1S/C23H23ClN2O5/c24-15-8-17-16(7-14(15)12-1-3-13(4-2-12)23(11-27)5-6-23)25-22(26-17)31-19-10-30-20-18(28)9-29-21(19)20/h1-4,7-8,18-21,27-28H,5-6,9-11H2,(H,25,26)/t18-,19-,20-,21-/m1/s1
InChIKey: IMVYDTHPRTUISR-XRXFAXGQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)OC4COC5C4OCC5O)C6(CC6)CO
CACTVS 3.385OCC1(CC1)c2ccc(cc2)c3cc4nc([nH]c4cc3Cl)O[C@@H]5CO[C@@H]6[C@H](O)CO[C@H]56
CACTVS 3.385OCC1(CC1)c2ccc(cc2)c3cc4nc([nH]c4cc3Cl)O[CH]5CO[CH]6[CH](O)CO[CH]56
ACDLabs 12.01c6c(C1(CO)CC1)ccc(c2c(cc3c(c2)nc(n3)OC5C4C(C(CO4)O)OC5)Cl)c6
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc3c(cc2Cl)[nH]c(n3)O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)C6(CC6)CO
Name:1,4:3,6-dianhydro-2-O-(6-chloro-5-{4-[1-(hydroxymethyl)cyclopropyl]phenyl}-1H-benzimidazol-2-yl)-D-mannitol
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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