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BioLiP

PDB CCD ID: X71
Number of entries in BioLiP: 1
Chemical formula: C32 H41 N3 O3 S
InChI: InChI=1S/C32H41N3O3S/c1-32(2,3)38-31(37)35-29(21-26-14-8-5-9-15-26)24-39-23-28(20-25-12-6-4-7-13-25)30(36)34-19-11-17-27-16-10-18-33-22-27/h4-10,12-16,18,22,28-29H,11,17,19-21,23-24H2,1-3H3,(H,34,36)(H,35,37)/t28-,29-/m0/s1
InChIKey: BNWPKAULGXNAGV-VMPREFPWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01C(c1ccccc1)C(C(=O)NCCCc2cnccc2)CSCC(NC(OC(C)(C)C)=O)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)CSC[C@H](Cc2ccccc2)C(=O)NCCCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1ccccc1)CSCC(Cc2ccccc2)C(=O)NCCCc3cccnc3
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3ccccc3
Name:tert-butyl [(2S)-1-{[(2R)-2-benzyl-3-oxo-3-{[3-(pyridin-3-yl)propyl]amino}propyl]sulfanyl}-3-phenylpropan-2-yl]carbamate
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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