BioLiP

PDB

BioLiP

PDB CCD ID:

A1IU9

Number of entries in BioLiP:

Chemical formula:

C28 H28 N4 O6

InChI:

InChI=1S/C28H28N4O6/c1-38-25-12-9-19(15-30-25)18-7-8-20-16-32(27(35)21(20)14-18)23(13-17-5-3-2-4-6-17)26(34)31-22(28(36)37)10-11-24(29)33/h2-9,12,14-15,22-23H,10-11,13,16H2,1H3,(H2,29,33)(H,31,34)(H,36,37)/t22-,23-/m0/s1

InChIKey:

CGCOMGPOOJVYAL-GOTSBHOMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1ccc(cn1)c2ccc3c(c2)C(=O)N(C3)[C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(=O)N)C(=O)O
CACTVS 3.385	COc1ccc(cn1)c2ccc3CN([CH](Cc4ccccc4)C(=O)N[CH](CCC(N)=O)C(O)=O)C(=O)c3c2
CACTVS 3.385	COc1ccc(cn1)c2ccc3CN([C@@H](Cc4ccccc4)C(=O)N[C@@H](CCC(N)=O)C(O)=O)C(=O)c3c2
OpenEye OEToolkits 2.0.7	COc1ccc(cn1)c2ccc3c(c2)C(=O)N(C3)C(Cc4ccccc4)C(=O)NC(CCC(=O)N)C(=O)O

Name:

((S)-2-(6-(6-methoxypyridin-3-yl)-1-oxoisoindolin-2-yl)-3-phenylpropanoyl)-L-glutamine;
(2~{S})-5-azanyl-2-[[(2~{S})-2-[5-(6-methoxypyridin-3-yl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-3-phenyl-propanoyl]amino]-5-oxidanylidene-pentanoic 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).