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BioLiP

PDB CCD ID: HV1
Number of entries in BioLiP: 2
Chemical formula: C36 H43 Br N4 O7
InChI: InChI=1S/C36H43BrN4O7/c1-35(2,3)31(39-34(46)48-4)32(44)40-41(22-24-14-16-26(37)17-15-24)29(43)18-19-36(47,21-23-10-6-5-7-11-23)33(45)38-30-27-13-9-8-12-25(27)20-28(30)42/h5-17,28,30-31,42,47H,18-22H2,1-4H3,(H,38,45)(H,39,46)(H,40,44)/t28-,30+,31-,36-/m1/s1
InChIKey: FPXYCCHKLAQWFU-AYZRFRAKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COC(=O)N[CH](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C](O)(Cc2ccccc2)C(=O)N[CH]3[CH](O)Cc4ccccc34)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(C)(C)C(C(=O)NN(Cc1ccc(cc1)Br)C(=O)CCC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O)O)NC(=O)OC
OpenEye OEToolkits 1.5.0CC(C)(C)[C@@H](C(=O)NN(Cc1ccc(cc1)Br)C(=O)CC[C@@](Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)O)NC(=O)OC
CACTVS 3.341COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)C(C)(C)C
ACDLabs 10.04Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)C(=O)CCC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4
Name:METHYL [(1S)-1-({2-[(4R)-4-BENZYL-4-HYDROXY-5-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-5-OXOPENTANOYL]-2-(4-BROMOBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
ChEMBL: CHEMBL438010
ZINC: ZINC000024942910
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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