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BioLiP

PDB CCD ID: 01E
Number of entries in BioLiP: 4
Chemical formula: C31 H44 I N5 O6
InChI: InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
InChIKey: DUBMDYQWHSIBPD-FBESYSLLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2
CACTVS 3.370C[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C)(C)C)[CH](O)C(=O)NCc2ccc(I)cc2
OpenEye OEToolkits 1.7.0CC(C(C(=O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C
OpenEye OEToolkits 1.7.0C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
ACDLabs 12.01O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
Name:(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]- 1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide;
BILC 821
ZINC: ZINC000098207734
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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