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BioLiP

PDB CCD ID: TXH
Number of entries in BioLiP: 4
Chemical formula: C17 H22 N4 O4
InChI: InChI=1S/C17H22N4O4/c1-17(2,3)25-16(24)20-14(15(23)21-19-10-22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t14-/m0/s1
InChIKey: ARBMGSFDBJHXLA-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](Cc1c[nH]c2ccccc12)C(=O)NNC=O
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NNC=O
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NNC=O
Name:~{tert}-butyl ~{N}-[(2~{S})-3-(1~{H}-indol-3-yl)-1-(2-methanoylhydrazinyl)-1-oxidanylidene-propan-2-yl]carbamate
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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