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BioLiP

PDB CCD ID: OPK
Number of entries in BioLiP: 1
Chemical formula: C19 H28 N4 O7
InChI: InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1
InChIKey: TZRRFQDYTMZNQR-HOTGVXAUSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.385CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 2.0.7CC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N
OpenEye OEToolkits 2.0.7CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N
Name:(2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid
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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