BioLiP

PDB

BioLiP

PDB CCD ID:

A0J

Number of entries in BioLiP:

Chemical formula:

C20 H19 N3 O

InChI:

InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)/t20-/m1/s1

InChIKey:

PXFSEAGTJRSUCG-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4
CACTVS 3.385	Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccccc4)c3c2
CACTVS 3.385	Cn1cc(cn1)c2ccc3NC(=O)[C](C)(Cc4ccccc4)c3c2
OpenEye OEToolkits 1.7.6	CC1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4ccccc4

Name:

3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE

ZINC:

ZINC000230472474

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).