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BioLiP

PDB CCD ID: XTB
Number of entries in BioLiP: 1
Chemical formula: C28 H28 Cl N5 O4
InChI: InChI=1S/C28H28ClN5O4/c1-32(15-18-2-3-21(14-30)23(29)12-18)26(35)16-34-17-31-24-5-4-20(13-22(24)27(34)36)19-6-9-33(10-7-19)28(37)25-8-11-38-25/h2-5,12-13,17,19,25H,6-11,15-16H2,1H3
InChIKey: XIFPUYLQCKLVLP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N1CCC(CC1)c1ccc2N=CN(CC(=O)N(C)Cc3ccc(C#N)c(Cl)c3)C(=O)c2c1)C1CCO1
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)C5CCO5
CACTVS 3.385CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[CH]5CCO5
OpenEye OEToolkits 2.0.7CN(Cc1ccc(c(c1)Cl)C#N)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5CCO5
CACTVS 3.385CN(Cc1ccc(C#N)c(Cl)c1)C(=O)CN2C=Nc3ccc(cc3C2=O)C4CCN(CC4)C(=O)[C@@H]5CCO5
Name:N-[(3-chloro-4-cyanophenyl)methyl]-N-methyl-2-[6-{1-[(2R)-oxetane-2-carbonyl]piperidin-4-yl}-4-oxoquinazolin-3(4H)-yl]acetamide
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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