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BioLiP

PDB CCD ID: J9K
Number of entries in BioLiP: 1
Chemical formula: C23 H31 N3 O3 S
InChI: InChI=1S/C23H31N3O3S/c1-23(2,3)29-22(28)26-20(14-18-8-5-4-6-9-18)17-30-13-11-21(27)25-16-19-10-7-12-24-15-19/h4-10,12,15,20H,11,13-14,16-17H2,1-3H3,(H,25,27)(H,26,28)/t20-/m0/s1
InChIKey: MVQZDJDMEHCEJW-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2
OpenEye OEToolkits 1.7.6CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSCCC(=O)NCc2cccnc2
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSCCC(=O)NCc1cccnc1)Cc2ccccc2
ACDLabs 12.01O=C(OC(C)(C)C)NC(Cc1ccccc1)CSCCC(=O)NCc2cccnc2
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSCCC(=O)NCc1cccnc1)Cc2ccccc2
Name:tert-butyl [(2S)-1-({3-oxo-3-[(pyridin-3-ylmethyl)amino]propyl}sulfanyl)-3-phenylpropan-2-yl]carbamate
ChEMBL: CHEMBL3814479
ZINC: ZINC000263620767
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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