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BioLiP Library

PDB CCD ID: TAB
Number of entries in BioLiP: 1
Chemical formula: C23 H26 Cl N7 O2
InChI: InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c(nc(n1)N)N)c2ccc(c(c2)N=NN(CCOC(=O)C)Cc3ccccc3)Cl
CACTVS 3.341CCc1nc(N)nc(N)c1c2ccc(Cl)c(c2)N=NN(CCOC(C)=O)Cc3ccccc3
ACDLabs 10.04Clc3ccc(c1c(nc(nc1CC)N)N)cc3/N=N/N(Cc2ccccc2)CCOC(=O)C
Name:ACETIC ACID N-[2-CHLORO-5-[6-ETHYL-2,4-DIAMINO-PYRIMID-5-YL]-PHENYL]-[BENZYL-TRIAZEN-3-YL]ETHYL ESTER
ChEMBL: CHEMBL55764
ZINC: ZINC000018068911
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)(download the PDF file).
  • 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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