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BioLiP

PDB CCD ID: CMV
Number of entries in BioLiP: 2
Chemical formula: C22 H29 N5 O6 S
InChI: InChI=1S/C22H29N5O6S/c1-4-26-10-11-27(20(31)19(26)30)25-15(13-8-6-5-7-9-13)17(29)23-14(12-28)18-24-16(21(32)33)22(2,3)34-18/h5-9,12,14-16,18,24-25H,4,10-11H2,1-3H3,(H,23,29)(H,32,33)/t14-,15-,16+,18-/m1/s1
InChIKey: FLMJTSOTBGMFLJ-XLMAVXFVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCN1CCN(N[CH](C(=O)N[CH](C=O)[CH]2N[CH](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
OpenEye OEToolkits 1.5.0CCN1CCN(C(=O)C1=O)N[C@H](c2ccccc2)C(=O)N[C@H](C=O)[C@@H]3N[C@H](C(S3)(C)C)C(=O)O
OpenEye OEToolkits 1.5.0CCN1CCN(C(=O)C1=O)NC(c2ccccc2)C(=O)NC(C=O)C3NC(C(S3)(C)C)C(=O)O
ACDLabs 10.04O=C(NC(C=O)C1SC(C(N1)C(=O)O)(C)C)C(c2ccccc2)NN3C(=O)C(=O)N(CC)CC3
CACTVS 3.341CCN1CCN(N[C@@H](C(=O)N[C@H](C=O)[C@@H]2N[C@@H](C(O)=O)C(C)(C)S2)c3ccccc3)C(=O)C1=O
Name:(2R,4S)-2-[(1R)-1-({(2R)-2-[(4-ethyl-2,3-dioxopiperazin-1-yl)amino]-2-phenylacetyl}amino)-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
ZINC: ZINC000058631938
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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