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BioLiP

PDB CCD ID: A82
Number of entries in BioLiP: 2
Chemical formula: C22 H24 N4 O4
InChI: InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
OpenEye OEToolkits 1.7.6CC1=CN2C(=O)C=C(N=C2C(=C1)[C@@H](C)Nc3ccccc3C(=O)O)N4CCOCC4
CACTVS 3.385C[C@@H](Nc1ccccc1C(O)=O)C2=CC(=CN3C(=O)C=C(N=C23)N4CCOCC4)C
OpenEye OEToolkits 1.7.6CC1=CN2C(=O)C=C(N=C2C(=C1)C(C)Nc3ccccc3C(=O)O)N4CCOCC4
ACDLabs 12.01O=C(O)c1ccccc1NC(C=4C3=NC(N2CCOCC2)=CC(=O)N3C=C(C=4)C)C
Name:2-[[(1R)-1-(7-methyl-2-morpholin-4-yl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-9-yl)ethyl]amino]benzoic acid
ChEMBL: CHEMBL2165191
DrugBank: DB14980
ZINC: ZINC000038628584
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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