BioLiP

PDB

BioLiP

PDB CCD ID:

TBV

Number of entries in BioLiP:

Chemical formula:

C37 H46 N4 O6

InChI:

InChI=1S/C37H46N4O6/c1-10-23-22(6)36(47-37(7,8)9)41-30(23)17-28-21(5)26(13-15-34(44)45)32(39-28)18-31-25(12-14-33(42)43)20(4)27(38-31)16-29-19(3)24(11-2)35(46)40-29/h10-11,16,38-39,41H,1-2,12-15,17-18H2,3-9H3,(H,40,46)(H,42,43)(H,44,45)/b29-16-

InChIKey:

JDQNAGCTUKHXGS-MWLSYYOVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.6.1	Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)\C=C/4\C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.352	Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O
OpenEye OEToolkits 1.6.1	Cc1c(c([nH]c1Cc2c(c(c([nH]2)OC(C)(C)C)C)C=C)Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.352	Cc1c(Cc2[nH]c(OC(C)(C)C)c(C)c2C=C)[nH]c(Cc3[nH]c(\C=C4/NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c1CCC(O)=O

Name:

3-[2-[[3-(2-CARBOXYETHYL)-5-[[3-ETHENYL-4-METHYL-5-[(2-METHYLPROPAN-2-YL)OXY]-1H-PYRROL-2-YL]METHYL]-4-METHYL-1H-PYRROL -2-YL]METHYL]-5-[(Z)-(4-ETHENYL-3-METHYL-5-OXO-PYRROL-2-YLIDENE)METHYL]-4-METHYL-1H-PYRROL-3-YL]PROPANOIC ACID;
BILIVERDIN

ZINC:

ZINC000058632780

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).