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BioLiP

PDB CCD ID: A1ICV
Number of entries in BioLiP: 4
Chemical formula: C33 H36 N4 O3
InChI: InChI=1S/C33H36N4O3/c38-31(27-15-18-35(21-25-9-3-1-4-10-25)22-29(27)26-11-5-2-6-12-26)36-19-16-33(40,17-20-36)23-37-24-34-30-14-8-7-13-28(30)32(37)39/h1-14,24,27,29,40H,15-23H2/t27-,29+/m0/s1
InChIKey: IVQSXYDLXVYPHO-LMSSTIIKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC1(CCN(CC1)C(=O)[CH]2CCN(C[CH]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CCC(C(C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O
OpenEye OEToolkits 2.0.7c1ccc(cc1)CN2CC[C@@H]([C@H](C2)c3ccccc3)C(=O)N4CCC(CC4)(CN5C=Nc6ccccc6C5=O)O
CACTVS 3.385OC1(CCN(CC1)C(=O)[C@H]2CCN(C[C@@H]2c3ccccc3)Cc4ccccc4)CN5C=Nc6ccccc6C5=O
Name:3-[[4-oxidanyl-1-[(3~{S},4~{S})-3-phenyl-1-(phenylmethyl)piperidin-4-yl]carbonyl-piperidin-4-yl]methyl]quinazolin-4-one
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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