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BioLiP

PDB CCD ID: KD7
Number of entries in BioLiP: 1
Chemical formula: C33 H42 N8 O4 S2
InChI: InChI=1S/C33H42N8O4S2/c1-20(2)28(41-30(44)25(17-22-18-46-19-37-22)38-27(42)15-14-21-9-4-3-5-10-21)31(45)39-24(12-8-16-36-33(34)35)29(43)32-40-23-11-6-7-13-26(23)47-32/h3-7,9-11,13,18-20,24-25,28-29,43H,8,12,14-17H2,1-2H3,(H,38,42)(H,39,45)(H,41,44)(H4,34,35,36)/t24-,25-,28-,29-/m0/s1
InChIKey: AHZGKBJWEMYHLE-NSIYGSDQSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C(C(=O)NC(CCCNC(=N)N)C(c1nc2ccccc2s1)O)NC(=O)C(Cc3cscn3)NC(=O)CCc4ccccc4
CACTVS 3.385CC(C)[CH](NC(=O)[CH](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
ACDLabs 12.01C(=O)(CCc1ccccc1)NC(C(=O)NC(C(=O)NC(CCCNC(\N)=N)C(c2sc3c(n2)cccc3)O)C(C)C)Cc4cscn4
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3cscn3)NC(=O)CCc4ccccc4
CACTVS 3.385CC(C)[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc2ccccc2)C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
Name:N-(3-phenylpropanoyl)-3-(1,3-thiazol-4-yl)-L-alanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-valinamide
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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