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BioLiP

PDB CCD ID: KAW
Number of entries in BioLiP: 1
Chemical formula: C30 H31 N3 O6
InChI: InChI=1S/C30H31N3O6/c34-27(32-25(29(36)37)18-22-19-31-24-14-8-7-13-23(22)24)15-16-30(38,39)26(17-20-9-3-1-4-10-20)33-28(35)21-11-5-2-6-12-21/h1-14,19,25-26,31,38-39H,15-18H2,(H,32,34)(H,33,35)(H,36,37)/t25-,26-/m0/s1
InChIKey: YDVCMWDLPUDBQG-UIOOFZCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[C@H](Cc3ccccc3)NC(=O)c4ccccc4
ACDLabs 10.04O=C(c1ccccc1)NC(Cc2ccccc2)C(O)(O)CCC(=O)NC(C(=O)O)Cc4c3ccccc3nc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(CCC(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
CACTVS 3.341OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)CCC(O)(O)[CH](Cc3ccccc3)NC(=O)c4ccccc4
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(CCC(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)O)(O)O)NC(=O)c4ccccc4
Name:N-{(5S)-4,4-dihydroxy-6-phenyl-5-[(phenylcarbonyl)amino]hexanoyl}-L-tryptophan
ZINC: ZINC000024965023
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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