BioLiP

PDB

BioLiP

PDB CCD ID:

YN2

Number of entries in BioLiP:

Chemical formula:

C25 H24 N6 O2

InChI:

InChI=1S/C25H24N6O2/c26-14-18-3-1-17(2-4-18)5-8-24(32)30-11-9-20-15-31(16-21(20)10-12-30)25(33)19-6-7-22-23(13-19)28-29-27-22/h1-8,13,20-21H,9-12,15-16H2,(H,27,28,29)

InChIKey:

FGNLTQZWSNNXOI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1C=CC(=O)N2CCC3CN(CC3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
CACTVS 3.385	O=C(\C=C\c1ccc(cc1)C#N)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5[nH]nnc5c4
OpenEye OEToolkits 2.0.7	c1cc(ccc1/C=C/C(=O)N2CC[C@@H]3CN(C[C@@H]3CC2)C(=O)c4ccc5c(c4)nn[nH]5)C#N
CACTVS 3.385	O=C(C=Cc1ccc(cc1)C#N)N2CC[CH]3CN(C[CH]3CC2)C(=O)c4ccc5[nH]nnc5c4
ACDLabs 12.01	N#Cc1ccc(cc1)/C=C/C(=O)N1CCC2CN(CC2CC1)C(=O)c1cc2nn[NH]c2cc1

Name:

4-{(1E)-3-[(3aR,8aS)-2-(1H-benzotriazole-5-carbonyl)octahydropyrrolo[3,4-d]azepin-6(1H)-yl]-3-oxoprop-1-en-1-yl}benzonitrile

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).