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BioLiP

PDB CCD ID: Y8H
Number of entries in BioLiP: 1
Chemical formula: C21 H24 Cl2 N6 O
InChI: InChI=1S/C21H24Cl2N6O/c1-28(21-18-5-6-24-20(18)26-13-27-21)17-4-2-3-7-29(12-17)19(30)11-25-16-9-14(22)8-15(23)10-16/h5-6,8-10,13,17,25H,2-4,7,11-12H2,1H3,(H,24,26,27)/t17-/m1/s1
InChIKey: OGVYBLOWEVEGIK-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)C3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
CACTVS 3.385CN([CH]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
CACTVS 3.385CN([C@@H]1CCCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
ACDLabs 12.01O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCCC(C1)N(C)c1ncnc2[NH]ccc21
Name:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]azepan-1-yl}ethan-1-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)(download the PDF file).
  • 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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