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BioLiP

PDB CCD ID: ZTY
Number of entries in BioLiP: 2
Chemical formula: C29 H34 N2 O4
InChI: InChI=1S/C29H34N2O4/c1-20-26-10-8-24(18-22(26)12-14-30(3)28(20)32)34-16-6-5-7-17-35-25-9-11-27-21(2)29(33)31(4)15-13-23(27)19-25/h8-15,18-21H,5-7,16-17H2,1-4H3/t20-,21-/m1/s1
InChIKey: LPZBOHUHUQVYMM-NHCUHLMSSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)C4C)C
CACTVS 3.385C[CH]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[CH](C)C(=O)N(C)C=Cc4c3)ccc12
CACTVS 3.385C[C@H]1C(=O)N(C)C=Cc2cc(OCCCCCOc3ccc4[C@@H](C)C(=O)N(C)C=Cc4c3)ccc12
OpenEye OEToolkits 2.0.7C[C@@H]1c2ccc(cc2C=CN(C1=O)C)OCCCCCOc3ccc4c(c3)C=CN(C(=O)[C@@H]4C)C
Name:(1R)-7-[5-[[(1R)-1,3-dimethyl-2-oxidanylidene-1H-3-benzazepin-7-yl]oxy]pentoxy]-1,3-dimethyl-1H-3-benzazepin-2-one;
(1R,1'R)-7,7'-(pentane-1,5-diylbis(oxy))bis(1,3-dimethyl-1,3-dihydro-2H-benzo[d]azepin-2-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).
  • 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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