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BioLiP

PDB CCD ID: WP5
Number of entries in BioLiP: 4
Chemical formula: C18 H17 Br N2 O2
InChI: InChI=1S/C18H17BrN2O2/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2/h3-10,18H,11H2,1-2H3/t18-/m0/s1
InChIKey: ZWSKQYINLNUCMK-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352COC(=O)CN1[CH](c2ccccc2)c3cc(Br)ccc3N=C1C
ACDLabs 10.04Brc2ccc1N=C(N(C(c1c2)c3ccccc3)CC(=O)OC)C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2C(N1CC(=O)OC)c3ccccc3)Br
CACTVS 3.352COC(=O)CN1[C@@H](c2ccccc2)c3cc(Br)ccc3N=C1C
OpenEye OEToolkits 1.6.1CC1=Nc2ccc(cc2[C@@H](N1CC(=O)OC)c3ccccc3)Br
Name:METHYL [(4S)-6-BROMO-2-METHYL-4-PHENYLQUINAZOLIN-3(4H)-YL]ACETATE
ZINC: ZINC000000655345
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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