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BioLiP

PDB CCD ID: 3BN
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O5 S
InChI: InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1
InChIKey: WCVRLSCSQDAERN-RRPNLBNLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
ACDLabs 10.04O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
OpenEye OEToolkits 1.5.0CN(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4CC4)[S](C)(=O)=O
CACTVS 3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O
Name:3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
ChEMBL: CHEMBL202602
ZINC: ZINC000014960381
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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