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BioLiP

PDB CCD ID: HTZ
Number of entries in BioLiP: 2
Chemical formula: C36 H40 Cl2 N6 O2
InChI: InChI=1S/C36H40Cl2N6O2/c1-41(2)15-7-16-42(3)29-14-17-43(21-29)36(46)34-32(30-13-12-28(38)19-31(30)40-34)35-33(24-8-5-4-6-9-24)39-23-44(35)20-25-10-11-27(37)18-26(25)22-45/h4-6,8-13,18-19,23,29,40,45H,7,14-17,20-22H2,1-3H3/t29-/m0/s1
InChIKey: VRHBMXYDRLEJAA-LJAQVGFWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)[C@H]1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)C1CCN(C1)C(=O)c2c(c3ccc(cc3[nH]2)Cl)c4c(ncn4Cc5ccc(cc5CO)Cl)c6ccccc6
CACTVS 3.385CN(C)CCCN(C)[CH]1CCN(C1)C(=O)c2[nH]c3cc(Cl)ccc3c2c4n(Cc5ccc(Cl)cc5CO)cnc4c6ccccc6
Name:[6-chloranyl-3-[3-[[4-chloranyl-2-(hydroxymethyl)phenyl]methyl]-5-phenyl-imidazol-4-yl]-1~{H}-indol-2-yl]-[(3~{S})-3-[3-(dimethylamino)propyl-methyl-amino]pyrrolidin-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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