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BioLiP

PDB CCD ID: XJQ
Number of entries in BioLiP: 1
Chemical formula: C26 H29 Cl2 N5 O3
InChI: InChI=1S/C26H29Cl2N5O3/c27-22-3-1-18(11-23(22)28)13-29-25(34)15-33-17-30-24-4-2-20(12-21(24)26(33)35)32-8-6-31(7-9-32)14-19-5-10-36-16-19/h1-4,11-12,17,19H,5-10,13-16H2,(H,29,34)/t19-/m0/s1
InChIKey: ZFFSYULCWWRFBM-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1ccc(cc1Cl)CNC(=O)CN1C=Nc2ccc(cc2C1=O)N1CCN(CC2CCOC2)CC1
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)CC5CCOC5)Cl)Cl
OpenEye OEToolkits 2.0.7c1cc(c(cc1CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[C@H]5CCOC5)Cl)Cl
CACTVS 3.385Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[C@H]5CCOC5)cc1Cl
CACTVS 3.385Clc1ccc(CNC(=O)CN2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C[CH]5CCOC5)cc1Cl
Name:N-[(3,4-dichlorophenyl)methyl]-2-[4-oxo-6-(4-{[(3S)-oxolan-3-yl]methyl}piperazin-1-yl)quinazolin-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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