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BioLiP

PDB CCD ID: 7F1
Number of entries in BioLiP: 12
Chemical formula: C36 H46 N6 O6 S
InChI: InChI=1S/C36H46N6O6S/c1-24(2)18-32(35(44)39-27(12-17-49(3,46)47)19-25-21-37-30-10-6-4-8-28(25)30)41-36(45)33(40-34(43)23-42-13-15-48-16-14-42)20-26-22-38-31-11-7-5-9-29(26)31/h4-12,17,21-22,24,27,32-33,37-38H,13-16,18-20,23H2,1-3H3,(H,39,44)(H,40,43)(H,41,45)/t27-,32+,33+/m1/s1
InChIKey: AZZZSQJQBKRGDX-LGBXHZPNSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)C=CS(=O)(=O)C)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5
OpenEye OEToolkits 1.7.6CC(C)C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)/C=C/S(=O)(=O)C)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)CN5CCOCC5
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[C@@H](Cc4c[nH]c5ccccc45)\C=C/[S](C)(=O)=O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CN3CCOCC3)C(=O)N[CH](Cc4c[nH]c5ccccc45)C=C[S](C)(=O)=O
Name:(2S)-N-[(E,2S)-1-(1H-indol-3-yl)-4-methylsulfonyl-but-3-en-2-yl]-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]-4-methyl-pentanamide
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)(download the PDF file).
  • 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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