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BioLiP

PDB CCD ID: V0E
Number of entries in BioLiP: 1
Chemical formula: C19 H16 Cl N3 O3
InChI: InChI=1S/C19H16ClN3O3/c20-14-3-6-18-17(9-14)19(25)23(12-22-18)10-15(24)11-26-16-4-1-13(2-5-16)7-8-21/h1-6,9,12,15,24H,7,10-11H2/t15-/m0/s1
InChIKey: GABJHGXONDUXIN-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385O[CH](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OCC(CN2C=Nc3ccc(cc3C2=O)Cl)O
CACTVS 3.385O[C@H](COc1ccc(CC#N)cc1)CN2C=Nc3ccc(Cl)cc3C2=O
OpenEye OEToolkits 2.0.7c1cc(ccc1CC#N)OC[C@H](CN2C=Nc3ccc(cc3C2=O)Cl)O
Name:2-[4-[(2S)-3-(6-chloro-4-oxoquinazolin-3-yl)-2-hydroxypropoxy]phenyl]acetonitrile;
2-[4-[(2~{S})-3-(6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanyl-propoxy]phenyl]ethanenitrile
ZINC: ZINC000014093050
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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