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BioLiP

PDB CCD ID: G0V
Number of entries in BioLiP: 1
Chemical formula: C30 H37 N3 O3 S
InChI: InChI=1S/C30H37N3O3S/c1-30(2,3)36-29(35)33-26(19-23-11-6-4-7-12-23)22-37-27(20-24-13-8-5-9-14-24)28(34)32-18-16-25-15-10-17-31-21-25/h4-15,17,21,26-27H,16,18-20,22H2,1-3H3,(H,32,34)(H,33,35)/t26-,27-/m1/s1
InChIKey: WMAJRQYZQMKYGY-KAYWLYCHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCCc3cccnc3
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
ACDLabs 12.01CC(OC(NC(Cc1ccccc1)CSC(C(=O)NCCc2cccnc2)Cc3ccccc3)=O)(C)C
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3ccccc3
Name:tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate
ChEMBL: CHEMBL4644634
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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