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BioLiP Library

PDB CCD ID: NOW
Number of entries in BioLiP: 4
Chemical formula: C21 H29 N5 O2
InChI: InChI=1S/C21H29N5O2/c1-14-7-6-8-15(11-14)12-16(19(27)23-10-9-22)24-20(28)17-13-18(21(2,3)4)25-26(17)5/h6-9,11,13,16,22H,10,12H2,1-5H3,(H,23,27)(H,24,28)/b22-9+/t16-/m0/s1
InChIKey: TVOGNNSPACVESK-QPCOYWRUSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[H]N=CCNC(=O)C(Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
OpenEye OEToolkits 1.5.0[H]/N=C\CNC(=O)[C@H](Cc1cccc(c1)C)NC(=O)c2cc(nn2C)C(C)(C)C
CACTVS 3.341Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
CACTVS 3.341Cn1nc(cc1C(=O)N[CH](Cc2cccc(C)c2)C(=O)NCC=N)C(C)(C)C
ACDLabs 10.04O=C(c1cc(nn1C)C(C)(C)C)NC(C(=O)NCC=[N@H])Cc2cccc(c2)C
Name:Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2Z)-2-iminoethyl]-3-methyl-L-phenylalaninamide
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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