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BioLiP

PDB CCD ID: 23X
Number of entries in BioLiP: 2
Chemical formula: C30 H42 N4 O5 S2
InChI: InChI=1S/C30H42N4O5S2/c1-6-20(3)17-34(41(38,39)24-13-14-25-28(16-24)40-19-31-25)18-27(36)26(15-23-11-9-8-10-12-23)33-30(37)29(21(4)7-2)32-22(5)35/h8-14,16,19-21,26-27,29,36H,6-7,15,17-18H2,1-5H3,(H,32,35)(H,33,37)/t20-,21-,26-,27+,29-/m0/s1
InChIKey: OVZSMGMZKQWSSF-IFFHWBOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC[C@H](C)C[N@@](C[C@H]([C@H](Cc1ccccc1)NC(=O)[C@H]([C@@H](C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
CACTVS 3.370CC[C@H](C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
ACDLabs 12.01O=C(NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC(C)CC)S(=O)(=O)c2ccc3ncsc3c2)C(C)CC)C
CACTVS 3.370CC[CH](C)CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](NC(C)=O)[CH](C)CC)[S](=O)(=O)c2ccc3ncsc3c2
OpenEye OEToolkits 1.7.2CCC(C)CN(CC(C(Cc1ccccc1)NC(=O)C(C(C)CC)NC(=O)C)O)S(=O)(=O)c2ccc3c(c2)scn3
Name:N~2~-acetyl-N-[(2S,3R)-4-{(1,3-benzothiazol-6-ylsulfonyl)[(2S)-2-methylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]-L-isoleucinamide
ZINC: ZINC000096174937
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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