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BioLiP

PDB CCD ID: 7TZ
Number of entries in BioLiP: 1
Chemical formula: C32 H28 N6 O2
InChI: InChI=1S/C32H28N6O2/c1-4-33-32(40)30(38-31(39)25-12-14-27-29(19-25)37-21(3)20(2)36-27)18-23-8-5-22(6-9-23)7-10-24-11-13-26-28(17-24)35-16-15-34-26/h5-6,8-9,11-17,19,30H,4,18H2,1-3H3,(H,33,40)(H,38,39)/t30-/m0/s1
InChIKey: NWRUSGJCZMKYKB-PMERELPUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCNC(=O)[CH](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
CACTVS 3.385CCNC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccc3nccnc3c2)NC(=O)c4ccc5nc(C)c(C)nc5c4
OpenEye OEToolkits 2.0.7CCNC(=O)C(Cc1ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C
OpenEye OEToolkits 2.0.7CCNC(=O)[C@H](Cc1ccc(cc1)C#Cc2ccc3c(c2)nccn3)NC(=O)c4ccc5c(c4)nc(c(n5)C)C
Name:N-[(2S)-1-(ethylamino)-1-oxidanylidene-3-[4-(2-quinoxalin-6-ylethynyl)phenyl]propan-2-yl]-2,3-dimethyl-quinoxaline-6-carboxamide
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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