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BioLiP

PDB CCD ID: IUW
Number of entries in BioLiP: 3
Chemical formula: C32 H42 N2 O4 S
InChI: InChI=1S/C32H42N2O4S/c1-24(25-15-10-7-11-16-25)32-22-21-29(34-39(33,37)38)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30(35)36/h7-8,10-13,15-18,28-29,34H,1-6,9,14,19-23H2,(H,35,36)(H2,33,37,38)/t28-,29-,32-/m0/s1
InChIKey: SLIDCWKPFMEUQP-OLWNVYNHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)NS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)N[C@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4
ACDLabs 12.01O=C(O)CCCCCCCCCC=1CC2C(NS(N)(=O)=O)CCC2(C=1c1ccccc1)C(=C)c1ccccc1
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)[C@@]23CC[C@@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCC(=O)O)NS(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)N[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCC(O)=O)C(=C)c4ccccc4
Name:10-[(3aR,6S,6aR)-3-phenyl-3a-(1-phenylethenyl)-6-(sulfamoylamino)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]decanoic acid (non-preferred name)
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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