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BioLiP Library

PDB CCD ID: 7WJ
Number of entries in BioLiP: 0
Chemical formula: C20 H19 N5 O3
InChI: InChI=1S/C20H19N5O3/c21-14(20(27)28)7-10-24-19(26)13-11-17(15-5-1-3-8-22-15)25-18(12-13)16-6-2-4-9-23-16/h1-6,8-9,11-12,14H,7,10,21H2,(H,24,26)(H,27,28)/t14-/m0/s1
InChIKey: ZWXHAHZUODFFJB-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@@H](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O
CACTVS 3.385N[CH](CCNC(=O)c1cc(nc(c1)c2ccccn2)c3ccccn3)C(O)=O
ACDLabs 12.01C(=O)(O)C(CCNC(c2cc(c1ncccc1)nc(c2)c3ccccn3)=O)N
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCC[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.6c1ccnc(c1)c2cc(cc(n2)c3ccccn3)C(=O)NCCC(C(=O)O)N
Name:(2S)-2-amino-4-[([1~2~,2~2~:2~6~,3~2~-terpyridine]-2~4~-carbonyl)amino]butanoic acid
ZINC: ZINC000584905479
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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