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BioLiP

PDB CCD ID: VS7
Number of entries in BioLiP: 1
Chemical formula: C11 H14 N2
InChI: InChI=1S/C11H14N2/c1-8(12)6-9-7-13-11-5-3-2-4-10(9)11/h2-5,7-8,13H,6,12H2,1H3/t8-/m1/s1
InChIKey: QSQQQURBVYWZKJ-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(N)Cc1c[NH]c2ccccc21
OpenEye OEToolkits 2.0.7C[C@H](Cc1c[nH]c2c1cccc2)N
CACTVS 3.385C[CH](N)Cc1c[nH]c2ccccc12
CACTVS 3.385C[C@@H](N)Cc1c[nH]c2ccccc12
OpenEye OEToolkits 2.0.7CC(Cc1c[nH]c2c1cccc2)N
Name:(2R)-1-(1H-indol-3-yl)propan-2-amine
ChEMBL: CHEMBL1788285
ZINC: ZINC000000404451
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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