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BioLiP

PDB CCD ID: U76
Number of entries in BioLiP: 1
Chemical formula: C30 H41 F2 N5 O7
InChI: InChI=1S/C30H41F2N5O7/c1-16(2)9-24(28(41)36-23(12-18-7-8-33-27(18)40)26(39)29(42)34-21-3-4-21)37-14-22(5-6-25(37)38)35-30(43)44-15-17-10-19(31)13-20(32)11-17/h10-11,13,16,18,21-24,26,39H,3-9,12,14-15H2,1-2H3,(H,33,40)(H,34,42)(H,35,43)(H,36,41)/t18-,22-,23-,24-,26+/m0/s1
InChIKey: NMYLRAOUIBCXHJ-PPCGFTSFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](N1C[C@H](CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4
CACTVS 3.385CC(C)C[CH](N1C[CH](CCC1=O)NC(=O)OCc2cc(F)cc(F)c2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N3CC(CCC3=O)NC(=O)OCc4cc(cc(c4)F)F
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](C(=O)NC2CC2)O)N3C[C@H](CCC3=O)NC(=O)OCc4cc(cc(c4)F)F
ACDLabs 12.01O=C1NCCC1CC(NC(=O)C(CC(C)C)N1CC(CCC1=O)NC(=O)OCc1cc(F)cc(F)c1)C(O)C(=O)NC1CC1
Name:(3,5-difluorophenyl)methyl {(3S)-1-[(2S)-1-({(2S,3R)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-6-oxopiperidin-3-yl}carbamate
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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