SEQ2FUN

BioLiP

PDB CCD ID: A1IJK
Number of entries in BioLiP: 10
Chemical formula: C27 H27 N O8
InChI: InChI=1S/C27H27NO8/c1-15(29)14-35-10-2-9-28-26(32)16-3-6-19(27(33)34)22(11-16)25-20-7-4-17(30)12-23(20)36-24-13-18(31)5-8-21(24)25/h3-8,11,15,29,36H,2,9-10,12-14H2,1H3,(H,28,32)(H,33,34)/t15-/m1/s1
InChIKey: GVYCNBHUBWDBFF-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O
OpenEye OEToolkits 2.0.7C[C@H](COCCCNC(=O)c1ccc(c(c1)C2=C3C=CC(=O)CC3=[OH]C4=C2C=CC(=O)C4)C(=O)O)O
CACTVS 3.385C[C@@H](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24
CACTVS 3.385C[CH](O)COCCCNC(=O)c1ccc(C(O)=O)c(c1)c2c3C=CC(=O)Cc3[oH]c4CC(=O)C=Cc24
Name:2-[3,6-bis(oxidanylidene)-4,5-dihydroxanthen-9-yl]-4-[3-[(2R)-2-oxidanylpropoxy]propylcarbamoyl]benzoic acid
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).