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BioLiP

PDB CCD ID: AAU
Number of entries in BioLiP: 2
Chemical formula: C36 H39 N3 O8
InChI: InChI=1S/C36H39N3O8/c1-46-33-19-26(10-15-30(33)41)21-37-29(18-25-6-4-3-5-7-25)32(43)23-38(35(44)17-12-24-8-13-28(40)14-9-24)39(36(37)45)22-27-11-16-31(42)34(20-27)47-2/h3-11,13-16,19-20,29,32,40-43H,12,17-18,21-23H2,1-2H3/t29-,32-/m1/s1
InChIKey: LSKQYQOZDSRURR-QLWXXVCSSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(N1N(C(=O)N(C(C(O)C1)Cc2ccccc2)Cc3ccc(O)c(OC)c3)Cc4ccc(O)c(OC)c4)CCc5ccc(O)cc5
CACTVS 3.341COc1cc(CN2[CH](Cc3ccccc3)[CH](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2[C@@H]([C@@H](CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5
CACTVS 3.341COc1cc(CN2[C@H](Cc3ccccc3)[C@H](O)CN(N(Cc4ccc(O)c(OC)c4)C2=O)C(=O)CCc5ccc(O)cc5)ccc1O
OpenEye OEToolkits 1.5.0COc1cc(ccc1O)CN2C(C(CN(N(C2=O)Cc3ccc(c(c3)OC)O)C(=O)CCc4ccc(cc4)O)O)Cc5ccccc5
Name:(5R,6R)-5-BENZYL-6-HYDROXY-2,4-BIS(4-HYDROXY-3-METHOXYBENZYL)-1-[3-(4-HYDROXYPHENYL)PROPANOYL]-1,2,4-TRIAZEPAN-3-ONE
ChEMBL: CHEMBL444621
ZINC: ZINC000028530470
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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