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BioLiP

PDB CCD ID: Y4K
Number of entries in BioLiP: 12
Chemical formula: C15 H18 N4 O4 S
InChI: InChI=1S/C15H18N4O4S/c1-11(12-5-3-2-4-6-12)10-17-18-14-8-7-13(24(16,22)23)9-15(14)19(20)21/h2-9,11,17-18H,10H2,1H3,(H2,16,22,23)/t11-/m1/s1
InChIKey: NSSXWTMELVHXJK-LLVKDONJSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
OpenEye OEToolkits 2.0.7C[C@H](CNNc1ccc(cc1N(=O)=O)S(=O)(=O)N)c2ccccc2
CACTVS 3.385C[CH](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
CACTVS 3.385C[C@H](CNNc1ccc(cc1[N](=O)=O)[S](N)(=O)=O)c2ccccc2
ACDLabs 12.01O=S(N)(=O)c1cc(c(NNCC(C)c2ccccc2)cc1)N(=O)=O
Name:3-nitro-4-{2-[(2S)-2-phenylpropyl]hydrazinyl}benzene-1-sulfonamide
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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