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BioLiP

PDB CCD ID: 6P9
Number of entries in BioLiP: 2
Chemical formula: C36 H51 N5 O2
InChI: InChI=1S/C36H51N5O2/c42-35(40-24-14-29(15-25-40)12-22-38-18-4-5-19-38)31-10-11-33(34(28-31)37-32-8-2-1-3-9-32)36(43)41-26-16-30(17-27-41)13-23-39-20-6-7-21-39/h1-3,8-11,28-30,37H,4-7,12-27H2
InChIKey: MJSAAVJPPGYWEY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C1CC(CCN1C(=O)c5c(Nc2ccccc2)cc(C(=O)N4CCC(CCN3CCCC3)CC4)cc5)CCN6CCCC6
OpenEye OEToolkits 2.0.4c1ccc(cc1)Nc2cc(ccc2C(=O)N3CCC(CC3)CCN4CCCC4)C(=O)N5CCC(CC5)CCN6CCCC6
CACTVS 3.385O=C(N1CC[CH](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[CH](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
CACTVS 3.385O=C(N1CC[C@H](CCN2CCCC2)CC1)c3ccc(C(=O)N4CC[C@H](CCN5CCCC5)CC4)c(Nc6ccccc6)c3
Name:[2-(phenylamino)-1,4-phenylene]bis({4-[2-(pyrrolidin-1-yl)ethyl]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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