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BioLiP

PDB CCD ID: 1TZ
Number of entries in BioLiP: 6
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:
SoftwareSMILES
CACTVS 3.370Cc1cc(C)c(C=NNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)C=NNC(=O)C(Cc2c[nH]c3c2cccc3)N)C
ACDLabs 12.01O=C(N/N=C/c1c(cc(cc1C)C)C)C(N)Cc3c2ccccc2nc3
OpenEye OEToolkits 1.7.6Cc1cc(c(c(c1)C)/C=N/NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
CACTVS 3.370Cc1cc(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, Peter L 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).

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