BioLiP

PDB

BioLiP

PDB CCD ID:

1TZ

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O

InChI:

InChI=1S/C21H24N4O/c1-13-8-14(2)18(15(3)9-13)12-24-25-21(26)19(22)10-16-11-23-20-7-5-4-6-17(16)20/h4-9,11-12,19,23H,10,22H2,1-3H3,(H,25,26)/b24-12+/t19-/m0/s1

InChIKey:

KKEDWXLWEPQNQM-OGBFJMLUSA-N

SMILES:

Software	SMILES
CACTVS 3.370	Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C
ACDLabs 12.01	O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.7.6	Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
CACTVS 3.370	Cc1cc(C)c(\C=N\NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1

Name:

(2S)-2-azanyl-3-(3H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methylideneamino]propanamide;
(2S)-2-amino-3-(1H-indol-3-yl)-N-[(E)-(2,4,6-trimethylphenyl)methyleneamino]propanamide

ChEMBL:

CHEMBL4797373

ZINC:

ZINC000098208027

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).