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BioLiP

PDB CCD ID: Q2E
Number of entries in BioLiP: 0
Chemical formula: C12 H14 N2 O2 S
InChI: InChI=1S/C12H14N2O2S/c1-17-11-8(6-9(13)12(15)16)7-4-2-3-5-10(7)14-11/h2-5,9,14H,6,13H2,1H3,(H,15,16)/t9-/m0/s1
InChIKey: ASASMVXRFIQKAP-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1[nH]c2ccccc2c1C[C@H](N)C(O)=O
OpenEye OEToolkits 2.0.7CSc1c(c2ccccc2[nH]1)C[C@@H](C(=O)O)N
OpenEye OEToolkits 2.0.7CSc1c(c2ccccc2[nH]1)CC(C(=O)O)N
CACTVS 3.385CSc1[nH]c2ccccc2c1C[CH](N)C(O)=O
Name:(2~{S})-2-azanyl-3-(2-methylsulfanyl-1~{H}-indol-3-yl)propanal
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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