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BioLiP

PDB CCD ID: Y7E
Number of entries in BioLiP: 1
Chemical formula: C26 H29 N7 O6
InChI: InChI=1S/C26H29N7O6/c1-17(34)30-9-11-31(12-10-30)20-7-8-22-21(13-20)26(37)32(16-28-22)15-25(36)29-23(14-24(35)27-2)18-3-5-19(6-4-18)33(38)39/h3-8,13,16,23H,9-12,14-15H2,1-2H3,(H,27,35)(H,29,36)
InChIKey: CAJKWQNVIJCHQF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(C)N1CCN(CC1)c1cc2C(=O)N(CC(=O)NC(CC(=O)NC)c3ccc(cc3)[N+]([O-])=O)C=Nc2cc1
CACTVS 3.385CNC(=O)C[CH](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O
CACTVS 3.385CNC(=O)C[C@@H](NC(=O)CN1C=Nc2ccc(cc2C1=O)N3CCN(CC3)C(C)=O)c4ccc(cc4)[N+]([O-])=O
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)N[C@H](CC(=O)NC)c4ccc(cc4)[N+](=O)[O-]
OpenEye OEToolkits 2.0.7CC(=O)N1CCN(CC1)c2ccc3c(c2)C(=O)N(C=N3)CC(=O)NC(CC(=O)NC)c4ccc(cc4)[N+](=O)[O-]
Name:(3S)-3-{2-[6-(4-acetylpiperazin-1-yl)-4-oxoquinazolin-3(4H)-yl]acetamido}-N-methyl-3-(4-nitrophenyl)propanamide
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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