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BioLiP

PDB CCD ID: OWY
Number of entries in BioLiP: 2
Chemical formula: C31 H39 N3 O2
InChI: InChI=1S/C31H39N3O2/c1-5-32(6-2)31(36)27-17-15-26(16-18-27)30(28-13-10-14-29(35)19-28)34-21-23(3)33(20-24(34)4)22-25-11-8-7-9-12-25/h7-19,23-24,30,35H,5-6,20-22H2,1-4H3/t23-,24+,30-/m1/s1
InChIKey: PQMGDEIHRXQPCQ-FSGGQHMVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1ccc(cc1)[C@H](c2cccc(c2)O)N3C[C@H](N(C[C@@H]3C)Cc4ccccc4)C
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[C@@H](N2C[C@@H](C)N(C[C@@H]2C)Cc3ccccc3)c4cccc(O)c4
ACDLabs 12.01CCN(CC)C(c1ccc(cc1)C(c2cccc(c2)O)N3C(CN(C(C3)C)Cc4ccccc4)C)=O
OpenEye OEToolkits 2.0.7CCN(CC)C(=O)c1ccc(cc1)C(c2cccc(c2)O)N3CC(N(CC3C)Cc4ccccc4)C
CACTVS 3.385CCN(CC)C(=O)c1ccc(cc1)[CH](N2C[CH](C)N(C[CH]2C)Cc3ccccc3)c4cccc(O)c4
Name:4-[(R)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl](3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
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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