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BioLiP

PDB CCD ID: FUV
Number of entries in BioLiP: 1
Chemical formula: C23 H28 Cl N3 O7
InChI: InChI=1S/C23H28ClN3O7/c24-12-5-6-15-13(11-12)21(25-14-3-1-2-4-16(14)33-15)26-7-9-27(10-8-26)22-19(30)17(28)18(29)20(34-22)23(31)32/h1-2,5-6,11,14,16-20,22,28-30H,3-4,7-10H2,(H,31,32)/t14-,16-,17+,18+,19-,20+,22-/m1/s1
InChIKey: OXNRDDVCZKYHOL-IBISMJPWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)C(=N[C@@H]3CC=CC[C@H]3O2)N4CCN(CC4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
OpenEye OEToolkits 2.0.6c1cc2c(cc1Cl)C(=NC3CC=CCC3O2)N4CCN(CC4)C5C(C(C(C(O5)C(=O)O)O)O)O
CACTVS 3.385O[CH]1[CH](O)[CH](O[CH]([CH]1O)C(O)=O)N2CCN(CC2)C3=N[CH]4CC=CC[CH]4Oc5ccc(Cl)cc35
CACTVS 3.385O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(O)=O)N2CCN(CC2)C3=N[C@@H]4CC=CC[C@H]4Oc5ccc(Cl)cc35
ACDLabs 12.01C(C5C(C(C(C(N1CCN(CC1)C=4c2c(ccc(c2)Cl)OC3C(CC=CC3)N=4)O5)O)O)O)(=O)O
Name:(5aR,9aR)-2-chloro-11-(4-beta-D-glucopyranuronosylpiperazin-1-yl)-5a,6,9,9a-tetrahydrodibenzo[b,f][1,4]oxazepine
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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