BioLiP

PDB

BioLiP

PDB CCD ID:

YGE

Number of entries in BioLiP:

Chemical formula:

C24 H24 N6 O4

InChI:

InChI=1S/C24H24N6O4/c1-2-33-22-7-15(9-25)3-4-17(22)14-34-24(32)30-12-18-10-29(11-19(18)13-30)23(31)16-5-6-20-21(8-16)27-28-26-20/h3-8,18-19H,2,10-14H2,1H3,(H,26,27,28)

InChIKey:

SXYSIHXUTNMGIJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1COC(=O)N2CC3CN(CC3C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
OpenEye OEToolkits 2.0.7	CCOc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
ACDLabs 12.01	N#Cc1ccc(COC(=O)N2CC3CN(CC3C2)C(=O)c2cc3nn[NH]c3cc2)c(OCC)c1
CACTVS 3.385	CCOc1cc(ccc1COC(=O)N2C[CH]3CN(C[CH]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N
CACTVS 3.385	CCOc1cc(ccc1COC(=O)N2C[C@@H]3CN(C[C@H]3C2)C(=O)c4ccc5[nH]nnc5c4)C#N

Name:

(4-cyano-2-ethoxyphenyl)methyl (3aR,6aS)-5-(1H-benzotriazole-5-carbonyl)hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxylate

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).