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BioLiP

PDB CCD ID: A68
Number of entries in BioLiP: 2
Chemical formula: C29 H43 N3 O6 S
InChI: InChI=1S/C29H43N3O6S/c1-7-21(4)28(30-22(5)33)29(35)31-26(17-23-11-9-8-10-12-23)27(34)19-32(18-20(2)3)39(36,37)25-15-13-24(38-6)14-16-25/h8-16,20-21,26-28,34H,7,17-19H2,1-6H3,(H,30,33)(H,31,35)/t21-,26-,27+,28-/m0/s1
InChIKey: SMFNBADPJMISMS-PSRPIYIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CCC(C)C(C(=O)NC(Cc1ccccc1)C(CN(CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C
OpenEye OEToolkits 1.7.2CC[C@H](C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](C[N@](CC(C)C)S(=O)(=O)c2ccc(cc2)OC)O)NC(=O)C
CACTVS 3.370CC[CH](C)[CH](NC(C)=O)C(=O)N[CH](Cc1ccccc1)[CH](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2
CACTVS 3.370CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)[S](=O)(=O)c2ccc(OC)cc2
ACDLabs 12.01O=S(=O)(N(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C)C(C)CC)Cc1ccccc1)c2ccc(OC)cc2
Name:N~2~-acetyl-N-[(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]-L-isoleucinamide
ZINC: ZINC000096174941
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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