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BioLiP

PDB CCD ID: EOF
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N3 O4
InChI: InChI=1S/C22H29N3O4/c1-15(2)12-19(25-20(27)9-8-16-6-4-3-5-7-16)22(29)24-18(14-26)13-17-10-11-23-21(17)28/h3-9,14-15,17-19H,10-13H2,1-2H3,(H,23,28)(H,24,29)(H,25,27)/b9-8+/t17-,18-,19-/m0/s1
InChIKey: WLXCENLBBWQJML-MRUBZEKTSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)\C=C\c1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O
CACTVS 3.385CC(C)C[CH](NC(=O)C=Cc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=O
OpenEye OEToolkits 2.0.7CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)C=Cc2ccccc2
OpenEye OEToolkits 2.0.7CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)/C=C/c2ccccc2
Name:(2~{S})-4-methyl-~{N}-[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[(~{E})-3-phenylprop-2-enoyl]amino]pentanamide
ChEMBL: CHEMBL5195478
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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