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BioLiP

PDB CCD ID: ZB9
Number of entries in BioLiP: 1
Chemical formula: C20 H22 Cl2 N6 O
InChI: InChI=1S/C20H22Cl2N6O/c1-27(20-17-4-5-23-19(17)25-12-26-20)16-3-2-6-28(11-16)18(29)10-24-15-8-13(21)7-14(22)9-15/h4-5,7-9,12,16,24H,2-3,6,10-11H2,1H3,(H,23,25,26)/t16-/m1/s1
InChIKey: RXWBGONJVWQVFN-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN([CH]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
CACTVS 3.385CN([C@@H]1CCCN(C1)C(=O)CNc2cc(Cl)cc(Cl)c2)c3ncnc4[nH]ccc34
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)[C@@H]3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
ACDLabs 12.01O=C(CNc1cc(Cl)cc(Cl)c1)N1CCCC(C1)N(C)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7CN(c1c2cc[nH]c2ncn1)C3CCCN(C3)C(=O)CNc4cc(cc(c4)Cl)Cl
Name:2-(3,5-dichloroanilino)-1-{(3R)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}ethan-1-one
ChEMBL: CHEMBL5276931
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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