BioLiP

PDB

BioLiP

PDB CCD ID:

SU2

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2

InChI:

InChI=1S/C20H21N3O2/c24-14-22-9-11-23(12-10-22)16-7-5-15(6-8-16)13-18-17-3-1-2-4-19(17)21-20(18)25/h1-8,14,18H,9-13H2,(H,21,25)

InChIKey:

AZGZGRJOCKSSHA-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C(C(=O)N2)Cc3ccc(cc3)N4CCN(CC4)C=O
ACDLabs 10.04	O=C2Nc1ccccc1C2Cc3ccc(cc3)N4CCN(C=O)CC4
CACTVS 3.341	O=CN1CCN(CC1)c2ccc(C[CH]3C(=O)Nc4ccccc34)cc2
CACTVS 3.341	O=CN1CCN(CC1)c2ccc(C[C@H]3C(=O)Nc4ccccc34)cc2

Name:

3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYLIDENYL]-2-INDOLINONE;
SU4984

DrugBank:

DB02058

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).