BioLiP

PDB

BioLiP

PDB CCD ID:

R4I

Number of entries in BioLiP:

Chemical formula:

C29 H30 N4 O2

InChI:

InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1

InChIKey:

TVUOEVCKUGISBU-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC[C@H]1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5
OpenEye OEToolkits 2.0.7	CCCC1CN(CC2=C1NC(=O)C(=C2c3ccc(cc3)C)C#N)CC(=O)N4CCc5c4cccc5
CACTVS 3.385	CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
CACTVS 3.385	CCC[C@H]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N

Name:

(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

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).