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BioLiP

PDB CCD ID: YII
Number of entries in BioLiP: 1
Chemical formula: C19 H18 N4 O2 S
InChI: InChI=1S/C19H18N4O2S/c1-22-17-9-14(26(2)25)6-7-15(17)16-10-21-23(19(24)18(16)22)11-12-4-3-5-13(20)8-12/h3-10H,11,20H2,1-2H3/t26-/m1/s1
InChIKey: NJHOCORPIDXRKR-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S@@](C)=O
ACDLabs 12.01CS(=O)c1cc2c(cc1)c1C=NN(Cc3cccc(N)c3)C(=O)c1n2C
OpenEye OEToolkits 2.0.7Cn1c2cc(ccc2c3c1C(=O)N(N=C3)Cc4cccc(c4)N)S(=O)C
CACTVS 3.385Cn1c2cc(ccc2c3C=NN(Cc4cccc(N)c4)C(=O)c13)[S](C)=O
Name:3-[(3-aminophenyl)methyl]-5-methyl-7-[methyl(oxidanyl)-$l^{3}-sulfanyl]pyridazino[4,5-b]indol-4-one
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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