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BioLiP

PDB CCD ID: V7C
Number of entries in BioLiP: 2
Chemical formula: C11 H12 N2 O
InChI: InChI=1S/C11H12N2O/c1-9(7-12)8-13-11(14)10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey: AWGRQXJTSPUZDZ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CNC(=O)c1ccccc1)C#N
ACDLabs 12.01O=C(NCC(C)C#N)c1ccccc1
OpenEye OEToolkits 2.0.7CC(CNC(=O)c1ccccc1)C#N
CACTVS 3.385
OpenEye OEToolkits 2.0.7		C[C@H](CNC(=O)c1ccccc1)C#N
Name:N-[(2R)-2-cyanopropyl]benzamide
ZINC: ZINC000054157194
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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