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BioLiP

PDB CCD ID: 3WV
Number of entries in BioLiP: 3
Chemical formula: C38 H63 N5 O8
InChI: InChI=1S/C38H63N5O8/c1-12-24(4)32(42(9)35(46)31(23(2)3)41-37(49)38(6,7)39-8)29(50-10)22-30(44)43-20-16-19-28(43)33(51-11)25(5)34(45)40-27(36(47)48)21-26-17-14-13-15-18-26/h13-15,17-18,23-25,27-29,31-33,39H,12,16,19-22H2,1-11H3,(H,40,45)(H,41,49)(H,47,48)/t24-,25+,27-,28-,29+,31-,32-,33+/m0/s1
InChIKey: ZNENPPNSQVNMCG-BZXSYZDRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)NC
CACTVS 3.385CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)NC)C(C)C
CACTVS 3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)NC)C(C)C
OpenEye OEToolkits 1.9.2CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)NC
ACDLabs 12.01O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(NC)(C)C)C(C)C)C)C(C)CC
Name:N,2-dimethyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
ZINC: ZINC000220065093
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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