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BioLiP

PDB CCD ID: HWE
Number of entries in BioLiP: 2
Chemical formula: C28 H45 N3 O4
InChI: InChI=1S/C28H45N3O4/c1-21(2)27-28(35)29-18-14-9-7-5-3-4-6-8-13-17-25(33)30-23(24(32)20-26(34)31-27)19-22-15-11-10-12-16-22/h10-12,15-16,21,23-24,27,32H,3-9,13-14,17-20H2,1-2H3,(H,29,35)(H,30,33)(H,31,34)/t23-,24-,27-/m0/s1
InChIKey: FTRRUFDJLIEMLS-DPZBCOQUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)C1C(=O)NCCCCCCCCCCCC(=O)NC(C(CC(=O)N1)O)Cc2ccccc2
OpenEye OEToolkits 2.0.6CC(C)[C@H]1C(=O)NCCCCCCCCCCCC(=O)N[C@H]([C@H](CC(=O)N1)O)Cc2ccccc2
CACTVS 3.385CC(C)[C@@H]1NC(=O)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
CACTVS 3.385CC(C)[CH]1NC(=O)C[CH](O)[CH](Cc2ccccc2)NC(=O)CCCCCCCCCCCNC1=O
Name:(3~{S},7~{S},8~{S})-7-oxidanyl-8-(phenylmethyl)-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
ChEMBL: CHEMBL4576319
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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