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BioLiP

PDB CCD ID: QY4
Number of entries in BioLiP: 1
Chemical formula: C28 H39 N3 O2 S
InChI: InChI=1S/C28H39N3O2S/c1-3-4-5-8-15-23-20-25-26(30-34(29,32)33)18-19-28(25,27(23)22-13-9-6-10-14-22)21-31(2)24-16-11-7-12-17-24/h6-7,9-14,16-17,25-26,30H,3-5,8,15,18-21H2,1-2H3,(H2,29,32,33)/t25-,26-,28-/m0/s1
InChIKey: HMKCOKHJISOEPL-NSVAZKTRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)CN(C)c3ccccc3)c4ccccc4
ACDLabs 12.01C21(CCC(C1CC(CCCCCC)=C2c3ccccc3)NS(N)(=O)=O)CN(C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)CN(C)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)CN(C)c4ccccc4
Name:N-[(8beta,11alpha,12alpha)-8-{[methyl(phenyl)amino]methyl}-1,6:7,14-dicycloprosta-1(6),2,4,7(14)-tetraen-11-yl]sulfuric diamide
ChEMBL: CHEMBL4637563
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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