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BioLiP

PDB CCD ID: N2J
Number of entries in BioLiP: 1
Chemical formula: C28 H36 N2 O2 S
InChI: InChI=1S/C28H36N2O2S/c1-3-4-5-8-17-24-20-25-26(30-33(29,31)32)18-19-28(25,21(2)22-13-9-6-10-14-22)27(24)23-15-11-7-12-16-23/h6-7,9-16,25-26,30H,2-5,8,17-20H2,1H3,(H2,29,31,32)/t25-,26-,28-/m0/s1
InChIKey: COQCBADNBTZWQG-NSVAZKTRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](N[S](N)(=O)=O)[C@@H]3C1)C(=C)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C(C2(CCC(C2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
ACDLabs 12.01C3C1C(NS(N)(=O)=O)CCC1(\C(=C)c2ccccc2)C(=C3CCCCCC)c4ccccc4
OpenEye OEToolkits 2.0.7CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NS(=O)(=O)N)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](N[S](N)(=O)=O)[CH]3C1)C(=C)c4ccccc4
Name:N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]sulfuric diamide
ChEMBL: CHEMBL4440757
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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