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BioLiP

PDB CCD ID: P3V
Number of entries in BioLiP: 2
Chemical formula: C27 H37 N3 O8 S
InChI: InChI=1S/C27H37N3O8S/c1-18(2)15-30(39(34,35)21-10-8-20(28)9-11-21)17-27(32,33)24(14-19-6-4-3-5-7-19)29-26(31)38-23-16-37-25-22(23)12-13-36-25/h3-11,18,22-25,32-33H,12-17,28H2,1-2H3,(H,29,31)/t22-,23-,24-,25+/m0/s1
InChIKey: SEALSZHQUGCNGX-OJJQZRKESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)CN(CC(O)(O)[CH](Cc1ccccc1)NC(=O)O[CH]2CO[CH]3OCC[CH]23)[S](=O)(=O)c4ccc(N)cc4
OpenEye OEToolkits 2.0.7CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2COC3C2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N
OpenEye OEToolkits 2.0.7CC(C)CN(CC([C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)(O)O)S(=O)(=O)c4ccc(cc4)N
CACTVS 3.385CC(C)CN(CC(O)(O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(N)cc4
ACDLabs 12.01Nc1ccc(cc1)S(=O)(=O)N(CC(C(Cc2ccccc2)NC(=O)OC3C4C(OC3)OCC4)(O)O)CC(C)C
Name:(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3,3-dihydroxy-1-phenylbutan-2-yl]carbamate
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)(download the PDF file).
  • 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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