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BioLiP

PDB CCD ID: 6KG
Number of entries in BioLiP: 5
Chemical formula: C37 H54 N6 O5
InChI: InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1
InChIKey: OENPGYKZUFVMPA-DZPCQTFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC2CCCCC2)NC(=O)[CH](Cc3ccccc3)N=[N+]=[N-])[CH](O)[CH](C)CO
OpenEye OEToolkits 2.0.4C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])O
ACDLabs 12.01c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-]
OpenEye OEToolkits 2.0.4CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC2CCCCC2)NC(=O)C(Cc3ccccc3)N=[N+]=[N-]
Name:Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
ZINC: ZINC000584904756
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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