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BioLiP

PDB CCD ID: 5AH
Number of entries in BioLiP: 4
Chemical formula: C40 H47 N5 O6
InChI: InChI=1S/C40H47N5O6/c1-39(2,3)35(43-38(49)51-4)36(47)44-45(26-28-17-19-29(20-18-28)32-16-10-11-22-41-32)23-21-40(50,25-27-12-6-5-7-13-27)37(48)42-34-31-15-9-8-14-30(31)24-33(34)46/h5-20,22,33-35,46,50H,21,23-26H2,1-4H3,(H,42,48)(H,43,49)(H,44,47)/t33-,34+,35-,40-/m1/s1
InChIKey: AWOPQBWUWCOWJO-UKVDXBKXSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(NC2c1ccccc1CC2O)C(O)(Cc3ccccc3)CCN(NC(=O)C(NC(=O)OC)C(C)(C)C)Cc5ccc(c4ncccc4)cc5
CACTVS 3.352COC(=O)N[CH](C(=O)NN(CC[C](O)(Cc1ccccc1)C(=O)N[CH]2[CH](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)(C)[C@@H](C(=O)N[N@](CC[C@@](Cc1ccccc1)(C(=O)N[C@H]2c3ccccc3C[C@H]2O)O)Cc4ccc(cc4)c5ccccn5)NC(=O)OC
CACTVS 3.352COC(=O)N[C@H](C(=O)NN(CC[C@@](O)(Cc1ccccc1)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)Cc4ccc(cc4)c5ccccn5)C(C)(C)C
OpenEye OEToolkits 1.6.1CC(C)(C)C(C(=O)NN(CCC(Cc1ccccc1)(C(=O)NC2c3ccccc3CC2O)O)Cc4ccc(cc4)c5ccccn5)NC(=O)OC
Name:METHYL [(1S)-1-({2-[(3S)-3-BENZYL-3-HYDROXY-4-{[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]AMINO}-4-OXOBUTYL]-2-(4-PYRIDIN-2-YLBENZYL)HYDRAZINO}CARBONYL)-2,2-DIMETHYLPROPYL]CARBAMATE
ChEMBL: CHEMBL583370
ZINC: ZINC000049722966
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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