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BioLiP

PDB CCD ID: 4T2
Number of entries in BioLiP: 1
Chemical formula: C20 H24 N4 O5
InChI: InChI=1S/C20H24N4O5/c1-20(2,3)29-19(26)22-16(18(25)24-28)13-9-7-12(8-10-13)14-5-4-6-15(11-14)17(21)23-27/h4-11,16,27-28H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)/t16-/m0/s1
InChIKey: CCCMQBNSUBVSAB-INIZCTEOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cccc(c2)C(N)=NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cccc(c2)C(=NO)N)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cccc(c2)/C(=N/O)/N)C(=O)NO
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cccc(c2)\C(N)=N\O
ACDLabs 12.01CC(OC(NC(c1ccc(cc1)c2cccc(c2)\C(=N\O)N)C(=O)NO)=O)(C)C
Name:tert-butyl {(1S)-2-(hydroxyamino)-1-[3'-(N'-hydroxycarbamimidoyl)biphenyl-4-yl]-2-oxoethyl}carbamate
ZINC: ZINC000584904866
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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