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BioLiP

PDB CCD ID: 9HS
Number of entries in BioLiP: 2
Chemical formula: C24 H26 Cl N3 O3
InChI: InChI=1S/C24H26ClN3O3/c1-17(18-5-3-2-4-6-18)13-22(29)27-11-9-24(31,10-12-27)15-28-16-26-21-14-19(25)7-8-20(21)23(28)30/h2-8,14,16-17,31H,9-13,15H2,1H3/t17-/m0/s1
InChIKey: YRRYGKYWFQIDQT-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
ACDLabs 12.01c1c(ccc2C(=O)N(C=Nc12)CC3(CCN(CC3)C(CC(c4ccccc4)C)=O)O)Cl
OpenEye OEToolkits 2.0.6C[C@@H](CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
OpenEye OEToolkits 2.0.6CC(CC(=O)N1CCC(CC1)(CN2C=Nc3cc(ccc3C2=O)Cl)O)c4ccccc4
CACTVS 3.385C[C@@H](CC(=O)N1CCC(O)(CC1)CN2C=Nc3cc(Cl)ccc3C2=O)c4ccccc4
Name:7-chloro-3-({4-hydroxy-1-[(3S)-3-phenylbutanoyl]piperidin-4-yl}methyl)quinazolin-4(3H)-one
ChEMBL: CHEMBL5285600
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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