BioLiP

PDB

BioLiP

PDB CCD ID:

MP6

Number of entries in BioLiP:

Chemical formula:

C26 H29 N5 O

InChI:

InChI=1S/C26H29N5O/c1-15(26(2,3)4)30-24-20-10-9-17(19-13-28-29-14-19)11-21(20)22-23(31-24)18(12-27-25(22)32)8-7-16-5-6-16/h8-16H,5-7H2,1-4H3,(H,28,29)(H,30,31)/b18-8+/t15-/m1/s1

InChIKey:

LURVNNDHOKNBEC-RIEVCORGSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[CH](Nc1nc2C(=CCC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
OpenEye OEToolkits 1.7.0	C[C@H](C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5
CACTVS 3.370	C[C@@H](Nc1nc2\C(=C\CC3CC3)C=NC(=O)c2c4cc(ccc14)c5c[nH]nc5)C(C)(C)C
ACDLabs 12.01	O=C4N=C\C(=C/CC1CC1)c5nc(c3ccc(c2cnnc2)cc3c45)NC(C)C(C)(C)C
OpenEye OEToolkits 1.7.0	CC(C(C)(C)C)Nc1c2ccc(cc2c3c(n1)C(=CCC4CC4)C=NC3=O)c5c[nH]nc5

Name:

4-(2-cyclopropylethylidene)-9-(1H-pyrazol-4-yl)-6-{[(1R)-1,2,2-trimethylpropyl]amino}benzo[c][1,6]naphthyridin-1(4H)-one

ZINC:

ZINC000058650751

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).