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BioLiP

PDB CCD ID: 0EO
Number of entries in BioLiP: 1
Chemical formula: C34 H55 N3 O8
InChI: InChI=1S/C34H55N3O8/c1-22(2)18-27(32(42)43)36-31(41)21-29(39)26(20-24-14-10-7-11-15-24)35-30(40)17-16-28(38)25(19-23-12-8-6-9-13-23)37-33(44)45-34(3,4)5/h6,8-9,12-13,22,24-29,38-39H,7,10-11,14-21H2,1-5H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43)/t25-,26-,27-,28-,29-/m0/s1
InChIKey: UYUPAZNZXXOTIF-ZIUUJSQJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.2CC(C)CC(C(=O)O)NC(=O)CC(C(CC1CCCCC1)NC(=O)CCC(C(Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
CACTVS 3.370CC(C)C[CH](NC(=O)C[CH](O)[CH](CC1CCCCC1)NC(=O)CC[CH](O)[CH](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
CACTVS 3.370CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CC[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(O)=O
OpenEye OEToolkits 1.7.2CC(C)C[C@@H](C(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)CC[C@@H]([C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)O)O
ACDLabs 12.01O=C(O)C(NC(=O)CC(O)C(NC(=O)CCC(O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)CC2CCCCC2)CC(C)C
Name:(2S)-2-[[(3S,4S)-5-cyclohexyl-4-[[(4S,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanyl-6-phenyl-hexanoyl]amino] -3-oxidanyl-pentanoyl]amino]-4-methyl-pentanoic acid;
PD125754
ZINC: ZINC000098207797
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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