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BioLiP

PDB CCD ID: I10
Number of entries in BioLiP: 1
Chemical formula: C26 H31 N3 O4 S
InChI: InChI=1S/C26H31N3O4S/c1-19(2)15-24(22-12-8-11-21(16-22)20-9-4-3-5-10-20)26(31)28-17-23(30)18-29-34(32,33)25-13-6-7-14-27-25/h3-14,16,19,23-24,29-30H,15,17-18H2,1-2H3,(H,28,31)/t23-,24-/m1/s1
InChIKey: YCDHZDINQZLSRR-DNQXCXABSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CC(c1cccc(c1)c2ccccc2)C(=O)NCC(CNS(=O)(=O)c3ccccn3)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](c1cccc(c1)c2ccccc2)C(=O)NC[C@H](CNS(=O)(=O)c3ccccn3)O
ACDLabs 10.04O=S(=O)(c1ncccc1)NCC(O)CNC(=O)C(c3cccc(c2ccccc2)c3)CC(C)C
CACTVS 3.341CC(C)C[C@@H](C(=O)NC[C@@H](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3
CACTVS 3.341CC(C)C[CH](C(=O)NC[CH](O)CN[S](=O)(=O)c1ccccn1)c2cccc(c2)c3ccccc3
Name:1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]AMINO-3-(2-PYRIDYLSULFONYL)AMINO-2-PROPANONE
DrugBank: DB04244
ZINC: ZINC000003870500
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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