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BioLiP Library

PDB CCD ID: 7YQ
Number of entries in BioLiP: 1
Chemical formula: C32 H49 Cl N4 O7
InChI: InChI=1S/C32H49ClN4O7/c1-20(44-32(2,3)4)27(37-31(42)43-19-22-11-8-12-24(33)15-22)30(41)36-26(16-21-9-6-5-7-10-21)29(40)35-25(18-38)17-23-13-14-34-28(23)39/h8,11-12,15,20-21,23,25-27,38H,5-7,9-10,13-14,16-19H2,1-4H3,(H,34,39)(H,35,40)(H,36,41)(H,37,42)/t20-,23+,25+,26+,27+/m1/s1
InChIKey: NMIBOPATDHUKKK-BFDHNVDPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C[C@H]([C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl)OC(C)(C)C
CACTVS 3.385C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cccc(Cl)c1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
OpenEye OEToolkits 2.0.7CC(C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3cccc(c3)Cl)OC(C)(C)C
CACTVS 3.385C[CH](OC(C)(C)C)[CH](NC(=O)OCc1cccc(Cl)c1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
ACDLabs 12.01CC(C)(C)OC(C)C(NC(=O)OCc1cccc(Cl)c1)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCNC1=O)CO
Name:O-tert-butyl-N-{[(3-chlorophenyl)methoxy]carbonyl}-L-threonyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
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)(download the PDF file).
  • 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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