BioLiP

PDB

BioLiP

PDB CCD ID:

IWB

Number of entries in BioLiP:

Chemical formula:

C25 H24 N2 O5

InChI:

InChI=1S/C25H24N2O5/c1-14-18(19-6-4-5-7-20(19)26-14)12-13-27-22(21(15(2)28)23(29)24(27)30)16-8-10-17(11-9-16)25(31)32-3/h4-11,22,26,29H,12-13H2,1-3H3/t22-/m1/s1

InChIKey:

LIFGURQFZLMSDE-JOCHJYFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(c2ccccc2[nH]1)CCN3[C@@H](C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC
CACTVS 3.385	COC(=O)c1ccc(cc1)[CH]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
CACTVS 3.385	COC(=O)c1ccc(cc1)[C@H]2N(CCc3c(C)[nH]c4ccccc34)C(=O)C(=C2C(C)=O)O
OpenEye OEToolkits 2.0.7	Cc1c(c2ccccc2[nH]1)CCN3C(C(=C(C3=O)O)C(=O)C)c4ccc(cc4)C(=O)OC

Name:

methyl 4-[(2~{R})-3-ethanoyl-1-[2-(2-methyl-1~{H}-indol-3-yl)ethyl]-4-oxidanyl-5-oxidanylidene-2~{H}-pyrrol-2-yl]benzoate

ZINC:

ZINC000143601137

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).