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BioLiP

PDB CCD ID: QDG
Number of entries in BioLiP: 1
Chemical formula: C35 H37 Br Cl2 N8 O4
InChI: InChI=1S/C35H37BrCl2N8O4/c1-3-24(2)46-34(47)45(23-41-46)27-7-11-33(31(36)17-27)43-14-12-42(13-15-43)26-5-8-28(9-6-26)48-18-29-19-49-35(50-29,20-44-22-39-21-40-44)30-10-4-25(37)16-32(30)38/h4-11,16-17,21-24,29H,3,12-15,18-20H2,1-2H3/t24-,29-,35-/m0/s1
InChIKey: NLXNHAVZBIVNIU-DIDXUJGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[CH](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[CH]5CO[C](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2
OpenEye OEToolkits 2.0.7CCC(C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OCC5COC(O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
CACTVS 3.385CC[C@H](C)N1N=CN(C1=O)c2ccc(N3CCN(CC3)c4ccc(OC[C@H]5CO[C@@](Cn6cncn6)(O5)c7ccc(Cl)cc7Cl)cc4)c(Br)c2
ACDLabs 12.01C(C6(c1c(Cl)cc(cc1)Cl)OCC(COc2ccc(cc2)N5CCN(c3ccc(cc3Br)N4C(N(N=C4)C(C)CC)=O)CC5)O6)n7cncn7
OpenEye OEToolkits 2.0.7CC[C@H](C)N1C(=O)N(C=N1)c2ccc(c(c2)Br)N3CCN(CC3)c4ccc(cc4)OC[C@H]5CO[C@](O5)(Cn6cncn6)c7ccc(cc7Cl)Cl
Name:4-(3-bromo-4-{4-[4-({(2R,4S)-2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl}methoxy)phenyl]piperazin-1-yl}phenyl)-2-[(2S)-butan-2-yl]-2,4-dihydro-3H-1,2,4-triazol-3-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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