BioLiP

PDB

BioLiP

PDB CCD ID:

VRB

Number of entries in BioLiP:

Chemical formula:

C33 H42 N4 O6

InChI:

InChI=1S/C33H42N4O6/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/h13,27,34-35H,7-12,14-15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-/t27-/m1/s1

InChIKey:

KTSIPBCNIBDFRK-JTNIOKRPSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC1=C(C)C(=O)N[CH]1Cc2[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6	CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)/C=C\4/C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C
CACTVS 3.370	CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
OpenEye OEToolkits 1.7.6	CCC1=C(C(=O)NC1Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)CC)C)C)CCC(=O)O)CCC(=O)O)C)C

Name:

Phycoviolobilin, blue light-absorbing form;
3-[5-[(3-ethyl-4-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl)methyl]-2-[[5-[(Z)-(4-ethyl-3-methyl-5-oxidanylidene-pyr rol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

ZINC:

ZINC000098209538

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).