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BioLiP Library

PDB CCD ID: D8K
Number of entries in BioLiP: 1
Chemical formula: C27 H33 F N6 O7
InChI: InChI=1S/C27H33FN6O7/c1-15-11-20(33-41-15)25(38)32-21-13-29-27(40)22-3-2-10-34(22)23(36)9-8-18(14-35)30-24(37)19(31-26(21)39)12-16-4-6-17(28)7-5-16/h4-7,11,18-19,21-22,35H,2-3,8-10,12-14H2,1H3,(H,29,40)(H,30,37)(H,31,39)(H,32,38)/t18-,19-,21-,22+/m0/s1
InChIKey: XGIISLQJIYRWPH-BLKABHOGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(c1)C(=O)N[CH]2CNC(=O)[CH]3CCCN3C(=O)CC[CH](CO)NC(=O)[CH](Cc4ccc(F)cc4)NC2=O
CACTVS 3.385Cc1onc(c1)C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc4ccc(F)cc4)NC2=O
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)N[C@H]2CNC(=O)[C@H]3CCCN3C(=O)CC[C@H](NC(=O)[C@@H](NC2=O)Cc4ccc(cc4)F)CO
OpenEye OEToolkits 2.0.6Cc1cc(no1)C(=O)NC2CNC(=O)C3CCCN3C(=O)CCC(NC(=O)C(NC2=O)Cc4ccc(cc4)F)CO
Name:~{N}-[(5~{S},8~{S},11~{S},15~{R})-8-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2,7,10,14-tetrakis(oxidanylidene)-1,6,9,13-tetrazabicyclo[13.3.0]octadecan-11-yl]-5-methyl-1,2-oxazole-3-carboxamide
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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