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BioLiP

PDB CCD ID: AH1
Number of entries in BioLiP: 2
Chemical formula: C33 H34 N2 O5
InChI: InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1
InChIKey: SQBOSZXDOHQFAA-ZRTHHSRSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2C(C(C(C(N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CN2[C@@H]([C@@H]([C@H]([C@H](N(C2=O)Cc3ccccc3)COc4ccccc4)O)O)COc5ccccc5
CACTVS 3.341O[CH]1[CH](O)[CH](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[CH]1COc5ccccc5
CACTVS 3.341O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc3ccccc3)C(=O)N(Cc4ccccc4)[C@@H]1COc5ccccc5
ACDLabs 10.04O=C1N(C(C(O)C(O)C(N1Cc2ccccc2)COc3ccccc3)COc4ccccc4)Cc5ccccc5
Name:AHA001;
(4R,5S, 6S, 7R)-1,3-DIBENZYL-4,7-BIS(PHENOXYMETHYL)-5,6-DIHYDROXY-1,3 DIAZEPAN-2-ONE
ChEMBL: CHEMBL171148
DrugBank: DB01732
ZINC: ZINC000003833861
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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