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BioLiP

PDB CCD ID: NH1
Number of entries in BioLiP: 1
Chemical formula: C29 H37 N O4 S
InChI: InChI=1S/C29H37NO4S/c1-18-15-25(22(16-23(18)30)28(2,3)4)35-26-24(32)17-29(34-27(26)33,20-7-5-6-8-20)14-13-19-9-11-21(31)12-10-19/h9-12,15-16,20,31-32H,5-8,13-14,17,30H2,1-4H3/t29-/m0/s1
InChIKey: ZEBFKFGJWHOOST-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C3OC(C1CCCC1)(CC(O)=C3Sc2cc(c(N)cc2C(C)(C)C)C)CCc4ccc(O)cc4
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1N)C(C)(C)C)SC2=C(CC(OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
CACTVS 3.341Cc1cc(SC2=C(O)C[C@](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1cc(c(cc1N)C(C)(C)C)SC2=C(C[C@@](OC2=O)(CCc3ccc(cc3)O)C4CCCC4)O
CACTVS 3.341Cc1cc(SC2=C(O)C[C](CCc3ccc(O)cc3)(OC2=O)C4CCCC4)c(cc1N)C(C)(C)C
Name:3-(4-AMINO-2-TERT-BUTYL-5-METHYL-PHENYLSULFANYL)-6-CYCLOPENTYL-4-HYDROXY-6-[2-(4-HYDROXY-PHENYL)-ETHYL]-5,6-DIHYDRO-PYRAN-2-ONE
DrugBank: DB04298
ZINC: ZINC000100034141
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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