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BioLiP

PDB CCD ID: O5D
Number of entries in BioLiP: 1
Chemical formula: C22 H24 Cl N5 O3
InChI: InChI=1S/C22H24ClN5O3/c1-13-8-18(25-11-17(13)24)19-10-20(27-26-19)22(29)28-6-7-31-12-14(28)9-15-16(23)4-3-5-21(15)30-2/h3-5,8,10-11,14H,6-7,9,12,24H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKey: ZAPLCZOOCDRDCZ-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4c(cccc4Cl)OC
OpenEye OEToolkits 2.0.7Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC
CACTVS 3.385COc1cccc(Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
CACTVS 3.385COc1cccc(Cl)c1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
ACDLabs 12.01c1(nnc(c1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)Cl)=O
Name:[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
ChEMBL: CHEMBL5203563
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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