SEQ2FUN

BioLiP

PDB CCD ID: 9UY
Number of entries in BioLiP: 4
Chemical formula: C33 H38 N4 O6
InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,19-20,34-35H,1-2,9-15H2,3-6H3,(H,38,39)(H,40,41)/t19-,20-/m1/s1
InChIKey: IAVYOZQSRLDKLE-WOJBJXKFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H]1[C@@H](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 2.0.6Cc1c(c([nH]c1CC2=NC(=O)[C@@H]([C@H]2C=C)C)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 2.0.6Cc1c(c([nH]c1CC2=NC(=O)C(C2C=C)C)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.385C[CH]1[CH](C=C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
Name:3-[5-[[(3~{R},4~{R})-3-ethenyl-4-methyl-5-oxidanylidene-3,4-dihydropyrrol-2-yl]methyl]-2-[[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1~{H}-pyrrol-2-yl]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid;
Billeverdin IXa, bound form
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).