BioLiP

PDB

BioLiP

PDB CCD ID:

287

Number of entries in BioLiP:

Chemical formula:

C25 H26 N6 O3

InChI:

InChI=1S/C25H26N6O3/c1-15-10-11-19(24(32)30-34-4)12-21(15)29-23-22-16(2)20(13-31(22)27-14-26-23)25(33)28-17(3)18-8-6-5-7-9-18/h5-14,17H,1-4H3,(H,28,33)(H,30,32)(H,26,27,29)/t17-/m0/s1

InChIKey:

STNJCYKOXYBBIA-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[C@@H](C)c4ccccc4)c(C)c23)c1
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)NC(C)c4ccccc4)C)C(=O)NOC
OpenEye OEToolkits 1.5.0	Cc1ccc(cc1Nc2c3c(c(cn3ncn2)C(=O)N[C@@H](C)c4ccccc4)C)C(=O)NOC
CACTVS 3.341	CONC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)N[CH](C)c4ccccc4)c(C)c23)c1
ACDLabs 10.04	O=C(NOC)c1cc(c(cc1)C)Nc2ncnn3c2c(c(c3)C(=O)NC(c4ccccc4)C)C

Name:

4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methyl-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide

ChEMBL:

CHEMBL252535

ZINC:

ZINC000014974239

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).