BioLiP

PDB

BioLiP

PDB CCD ID:

QQD

Number of entries in BioLiP:

Chemical formula:

C23 H23 N3 O2

InChI:

InChI=1S/C23H23N3O2/c1-23(2)19-7-3-4-8-20(19)26(21(23)18-6-5-13-24-14-18)15-16-9-11-17(12-10-16)22(27)25-28/h3-14,21,28H,15H2,1-2H3,(H,25,27)/t21-/m1/s1

InChIKey:

HGCZGYHCBRKJNB-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)[CH](N(Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4
ACDLabs 12.01	c1ncccc1C4C(C)(c2ccccc2N4Cc3ccc(cc3)C(NO)=O)C
OpenEye OEToolkits 2.0.7	CC1(c2ccccc2N(C1c3cccnc3)Cc4ccc(cc4)C(=O)NO)C
CACTVS 3.385	CC1(C)[C@H](N(Cc2ccc(cc2)C(=O)NO)c3ccccc13)c4cccnc4
OpenEye OEToolkits 2.0.7	CC1(c2ccccc2N([C@@H]1c3cccnc3)Cc4ccc(cc4)C(=O)NO)C

Name:

4-{[(2S)-3,3-dimethyl-2-(pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]methyl}-N-hydroxybenzamide

ChEMBL:

CHEMBL5276531

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).