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BioLiP

PDB CCD ID: QHP
Number of entries in BioLiP: 14
Chemical formula: C36 H40 N2 O6 S
InChI: InChI=1S/C36H40N2O6S/c1-24-7-9-25(10-8-24)21-38(33(39)31-13-11-30(12-14-31)29-5-3-2-4-6-29)35(42)37-32(34(40)41)22-45(43,44)23-36-18-26-15-27(19-36)17-28(16-26)20-36/h2-14,26-28,32H,15-23H2,1H3,(H,37,42)(H,40,41)/t26-,27+,28-,32-,36-/m0/s1
InChIKey: OTELSGJQZGOPCK-MGSXHQMGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)NC(CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[CH](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)CN(C(=O)c2ccc(cc2)c3ccccc3)C(=O)N[C@@H](CS(=O)(=O)CC45CC6CC(C4)CC(C6)C5)C(=O)O
CACTVS 3.385Cc1ccc(CN(C(=O)N[C@@H](C[S](=O)(=O)CC23CC4CC(CC(C4)C2)C3)C(O)=O)C(=O)c5ccc(cc5)c6ccccc6)cc1
ACDLabs 12.01c6ccc(c5ccc(C(N(C(=O)NC(CS(CC23CC1CC(CC(C1)C2)C3)(=O)=O)C(O)=O)Cc4ccc(C)cc4)=O)cc5)cc6
Name:(R)-2-(3-([1,1'-Biphenyl]-4-carbonyl)-3-(4-methylbenzyl)ureido)-3-(((3R,5R,7R)-adamantan-1-ylmethyl)sulfonyl)propanoic acid
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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