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BioLiP

PDB CCD ID: A1AZE
Number of entries in BioLiP: 3
Chemical formula: C24 H25 Cl2 N5 O S
InChI: InChI=1S/C24H25Cl2N5OS/c25-19-15-27-24(29-22(19)20-7-8-21(26)33-20)28-17-5-3-16(4-6-17)23(32)31-13-9-18(10-14-31)30-11-1-2-12-30/h3-8,15,18H,1-2,9-14H2,(H,27,28,29)
InChIKey: SZKUPGRFEZHAPU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c(n4)c5ccc(s5)Cl)Cl
ACDLabs 12.01Clc1ccc(s1)c1nc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl
CACTVS 3.385Clc1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)N5CCCC5)ncc2Cl
Name:(4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
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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