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BioLiP

PDB CCD ID: E13
Number of entries in BioLiP: 12
Chemical formula: C37 H53 N5 O7 S
InChI: InChI=1S/C37H53N5O7S/c1-35(2,3)21-38-32(46)29-37(7,8)50-22-42(29)33(47)27(43)25(20-23-16-12-10-13-17-23)39-31(45)28(36(4,5)6)41-30(44)26(40-34(48)49-9)24-18-14-11-15-19-24/h10-19,25-29,43H,20-22H2,1-9H3,(H,38,46)(H,39,45)(H,40,48)(H,41,44)/t25-,26-,27-,28+,29+/m0/s1
InChIKey: BNMOFZILPSBXGG-OTJWULCMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC1(C(N(CS1)C(=O)C(C(Cc2ccccc2)NC(=O)C(C(C)(C)C)NC(=O)C(c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C
CACTVS 3.370COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
CACTVS 3.370COC(=O)N[CH](C(=O)N[CH](C(=O)N[CH](Cc1ccccc1)[CH](O)C(=O)N2CSC(C)(C)[CH]2C(=O)NCC(C)(C)C)C(C)(C)C)c3ccccc3
OpenEye OEToolkits 1.7.0CC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](c3ccccc3)NC(=O)OC)O)C(=O)NCC(C)(C)C)C
ACDLabs 12.01O=C(NCC(C)(C)C)C3N(C(=O)C(O)C(NC(=O)C(NC(=O)C(c1ccccc1)NC(=O)OC)C(C)(C)C)Cc2ccccc2)CSC3(C)C
Name:N-[(2S,3S)-4-{(4R)-4-[(2,2-dimethylpropyl)carbamoyl]-5,5-dimethyl-1,3-thiazolidin-3-yl}-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-N~2~-{(2S)-2-[(methoxycarbonyl)amino]-2-phenylacetyl}-3-methyl-L-valinamide;
KNI-10562
ChEMBL: CHEMBL1232433
ZINC: ZINC000058626725
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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