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BioLiP Library

PDB CCD ID: A1H4A
Number of entries in BioLiP: 8
Chemical formula: C35 H37 F3 N6 O7 S
InChI: InChI=1S/C35H37F3N6O7S/c1-23-7-8-24(20-28(23)35(36,37)38)27-19-25(34(47)48)21-42-22-29(40-31(27)42)33(46)44-14-13-43(52(49,50)26-5-3-2-4-6-26)11-9-30(44)32(45)39-10-12-41-15-17-51-18-16-41/h2-8,19-22,30H,9-18H2,1H3,(H,39,45)(H,47,48)/t30-/m0/s1
InChIKey: CYRHEZSFDUZNDQ-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CCC4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6)C(=O)O
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(F)(F)F)c2cc(cn3c2nc(c3)C(=O)N4CCN(CC[C@H]4C(=O)NCCN5CCOCC5)S(=O)(=O)c6ccccc6)C(=O)O
CACTVS 3.385Cc1ccc(cc1C(F)(F)F)c2cc(cn3cc(nc23)C(=O)N4CCN(CC[CH]4C(=O)NCCN5CCOCC5)[S](=O)(=O)c6ccccc6)C(O)=O
Name:8-[4-methyl-3-(trifluoromethyl)phenyl]-2-[[(7S)-7-(2-morpholin-4-ylethylcarbamoyl)-4-(phenylsulfonyl)-1,4-diazepan-1-yl]carbonyl]imidazo[1,2-a]pyridine-6-carboxylic acid;
LIPID FRAGMENT
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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