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BioLiP

PDB CCD ID: SY1
Number of entries in BioLiP: 8
Chemical formula: C21 H21 N5 O
InChI: InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
InChIKey: OYNURZXTLNNKAP-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCC[C@H](C4)N)C#N
ACDLabs 10.04N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CN2C(=O)c3ccccc3N=C2N4CCCC(C4)N)C#N
CACTVS 3.341N[C@@H]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
CACTVS 3.341N[CH]1CCCN(C1)C2=Nc3ccccc3C(=O)N2Cc4ccccc4C#N
Name:2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
ChEMBL: CHEMBL227954
DrugBank: DB08588
ZINC: ZINC000006716417
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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