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BioLiP

PDB CCD ID: A1IM3
Number of entries in BioLiP: 0
Chemical formula: C12 H14 N2 O2
InChI: InChI=1S/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m1/s1
InChIKey: DUVVFMLAHWNDJD-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)CC(CC(=O)O)N
OpenEye OEToolkits 2.0.7c1ccc2c(c1)c(c[nH]2)C[C@H](CC(=O)O)N
CACTVS 3.385N[CH](CC(O)=O)Cc1c[nH]c2ccccc12
CACTVS 3.385N[C@@H](CC(O)=O)Cc1c[nH]c2ccccc12
Name:(3~{R})-3-azanyl-4-(1~{H}-indol-3-yl)butanal
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)(download the PDF file).
  • 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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