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BioLiP

PDB CCD ID: MNO
Number of entries in BioLiP: 2
Chemical formula: C26 H32 N4 O7 S
InChI: InChI=1S/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21-,23-/m0/s1
InChIKey: IGFYXXJBAZZOHF-FUDKSRODSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
ACDLabs 10.04O=C(NC(C=O)CC(=O)NS(=O)(=O)C)C3N(C(=O)C(NC(=O)c2cc1ccccc1cc2)C(C)C)CCC3
CACTVS 3.341CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
OpenEye OEToolkits 1.5.0CC(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)NS(=O)(=O)C)C=O)NC(=O)c2ccc3ccccc3c2
CACTVS 3.341CC(C)[CH](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[CH]3C(=O)N[CH](CC(=O)N[S](C)(=O)=O)C=O
Name:(3S)-N-METHANESULFONYL-3-({1-[N-(2-NAPHTOYL)-L-VALYL]-L-PROLYL}AMINO)-4-OXOBUTANAMIDE
ZINC: ZINC000003870388
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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