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BioLiP

PDB CCD ID: U6Y
Number of entries in BioLiP: 1
Chemical formula: C29 H41 N5 O7
InChI: InChI=1S/C29H41N5O7/c1-17(2)12-23(34-15-21(14-24(34)35)32-29(40)41-16-18-6-4-3-5-7-18)27(38)33-22(13-19-10-11-30-26(19)37)25(36)28(39)31-20-8-9-20/h3-7,17,19-23,25,36H,8-16H2,1-2H3,(H,30,37)(H,31,39)(H,32,40)(H,33,38)/t19-,21-,22-,23-,25+/m0/s1
InChIKey: CJHGCZGBAUVONS-TVLDRFKXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C(C(=O)NC2CC2)O)N3CC(CC3=O)NC(=O)OCc4ccccc4
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](CC3=O)NC(=O)OCc4ccccc4
ACDLabs 12.01CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)C(=O)NC1CC1)N1CC(CC1=O)NC(=O)OCc1ccccc1
CACTVS 3.385CC(C)C[C@H](N1C[C@H](CC1=O)NC(=O)OCc2ccccc2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@@H](O)C(=O)NC4CC4
CACTVS 3.385CC(C)C[CH](N1C[CH](CC1=O)NC(=O)OCc2ccccc2)C(=O)N[CH](C[CH]3CCNC3=O)[CH](O)C(=O)NC4CC4
Name:benzyl {(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]-5-oxopyrrolidin-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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