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BioLiP

PDB CCD ID: NYK
Number of entries in BioLiP: 1
Chemical formula: C10 H8 N2 O
InChI: InChI=1S/C10H8N2O/c11-6-5-8-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5H2,(H,12,13)/t8-/m0/s1
InChIKey: HGYKSFCCBATMSI-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[C@@H](C(=O)N2)CC#N
ACDLabs 12.01C(C#N)C1C(Nc2ccccc12)=O
OpenEye OEToolkits 1.7.6c1ccc2c(c1)C(C(=O)N2)CC#N
CACTVS 3.385O=C1Nc2ccccc2[C@@H]1CC#N
CACTVS 3.385O=C1Nc2ccccc2[CH]1CC#N
Name:[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]acetonitrile
ZINC: ZINC000000391502
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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