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BioLiP

PDB CCD ID: XRZ
Number of entries in BioLiP: 1
Chemical formula: C27 H28 Cl N5 O4
InChI: InChI=1S/C27H28ClN5O4/c1-31(14-18-3-4-21(13-29)23(28)11-18)25(34)15-33-17-30-24-6-5-20(12-22(24)27(33)36)19-7-9-32(10-8-19)26(35)16-37-2/h3-6,11-12,17,19H,7-10,14-16H2,1-2H3
InChIKey: CSGIAQJITLUEOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)COC
ACDLabs 12.01O=C(COC)N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1
CACTVS 3.385COCC(=O)N1CCC(CC1)c2ccc3N=CN(CC(=O)N(C)Cc4ccc(C#N)c(Cl)c4)C(=O)c3c2
Name:N-[(3-chloro-4-cyanophenyl)methyl]-2-{6-[1-(methoxyacetyl)piperidin-4-yl]-4-oxoquinazolin-3(4H)-yl}-N-methylacetamide
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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