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BioLiP

PDB CCD ID: QG8
Number of entries in BioLiP: 2
Chemical formula: C44 H52 N4 O6
InChI: InChI=1S/C44H52N4O6/c1-43(2,3)39(45-42(53)54-4)40(51)46-47(28-31-20-22-33(23-21-31)32-16-9-6-10-17-32)25-13-24-44(27-30-14-7-5-8-15-30)37(50)29-48(41(44)52)38-35-19-12-11-18-34(35)26-36(38)49/h5-12,14-23,36-39,49-50H,13,24-29H2,1-4H3,(H,45,53)(H,46,51)/t36-,37-,38+,39-,44+/m1/s1
InChIKey: YNPGDSJLNVNNFA-MIYQMFTLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)(C)C(C(=O)NN(CCCC1(C(CN(C1=O)C2c3ccccc3CC2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC
CACTVS 3.370COC(=O)N[C@H](C(=O)NN(CCC[C@]1(Cc2ccccc2)[C@H](O)CN([C@@H]3[C@H](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C)C
ACDLabs 12.01O=C(OC)NC(C(=O)NN(Cc2ccc(c1ccccc1)cc2)CCCC5(C(=O)N(C4c3c(cccc3)CC4O)CC5O)Cc6ccccc6)C(C)(C)C
CACTVS 3.370COC(=O)N[CH](C(=O)NN(CCC[C]1(Cc2ccccc2)[CH](O)CN([CH]3[CH](O)Cc4ccccc34)C1=O)Cc5ccc(cc5)c6ccccc6)C(C)(C)C
OpenEye OEToolkits 1.7.2CC(C)(C)[C@@H](C(=O)NN(CCC[C@@]1([C@@H](CN(C1=O)[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccccc4)Cc5ccc(cc5)c6ccccc6)NC(=O)OC
Name:METHYL ((S)-1-(2-([1,1'-BIPHENYL]-4-YLMETHYL)-2-(3-((3S,4S)-3-BENZYL-4-HYDROXY-1-((1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL)-2-OXOPYRROLIDIN-3-YL)PROPYL)HYDRAZINYL)-3,3-DIMETHYL-1-OXOBUTAN-2-YL)CARBAMATE
ChEMBL: CHEMBL2031099
ZINC: ZINC000084758148
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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