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BioLiP

PDB CCD ID: Y83
Number of entries in BioLiP: 1
Chemical formula: C31 H37 N5 O3 S
InChI: InChI=1S/C31H37N5O3S/c1-31(2,3)39-30(38)36-25(16-23-19-33-27-14-8-7-13-26(23)27)20-40-21-28(35-24-11-5-4-6-12-24)29(37)34-18-22-10-9-15-32-17-22/h4-15,17,19,25,28,33,35H,16,18,20-21H2,1-3H3,(H,34,37)(H,36,38)/t25-,28+/m0/s1
InChIKey: YCHZAYWZVPKZNW-LBNVMWSVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CSC[C@H](C(=O)NCc3cccnc3)Nc4ccccc4
ACDLabs 12.01CC(C)(C)OC(=O)NC(CSCC(C(=O)NCc1cnccc1)Nc2ccccc2)Cc4c3c(cccc3)nc4
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CSC[C@@H](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.6CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSCC(C(=O)NCc3cccnc3)Nc4ccccc4
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CSC[CH](Nc1ccccc1)C(=O)NCc2cccnc2)Cc3c[nH]c4ccccc34
Name:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2S)-3-oxo-2-(phenylamino)-3-{[(pyridin-3-yl)methyl]amino}propyl]sulfanyl}propan-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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