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BioLiP

PDB CCD ID: YJS
Number of entries in BioLiP: 1
Chemical formula: C26 H25 Cl2 N7 O5
InChI: InChI=1S/C26H25Cl2N7O5/c1-13-11-40-4-3-35(13)20-7-19(18(28)8-30-20)32-21(36)10-34-9-16(22-25(34)31-12-33(2)26(22)39)14-5-15(24(29)38)23(37)17(27)6-14/h5-9,12-13,37H,3-4,10-11H2,1-2H3,(H2,29,38)(H,30,32,36)/t13-/m0/s1
InChIKey: NDRFFOKFYGUOKD-ZDUSSCGKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N
CACTVS 3.385C[CH]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2
CACTVS 3.385C[C@H]1COCCN1c2cc(NC(=O)Cn3cc(c4cc(Cl)c(O)c(c4)C(N)=O)c5C(=O)N(C)C=Nc35)c(Cl)cn2
ACDLabs 12.01NC(=O)c1cc(cc(Cl)c1O)c1cn(CC(=O)Nc2cc(ncc2Cl)N2CCOCC2C)c2N=CN(C)C(=O)c12
OpenEye OEToolkits 2.0.7C[C@H]1COCCN1c2cc(c(cn2)Cl)NC(=O)Cn3cc(c4c3N=CN(C4=O)C)c5cc(c(c(c5)Cl)O)C(=O)N
Name:3-chloro-5-{7-[2-({5-chloro-2-[(3S)-3-methylmorpholin-4-yl]pyridin-4-yl}amino)-2-oxoethyl]-3-methyl-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-5-yl}-2-hydroxybenzamide
ChEMBL: CHEMBL5279982
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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