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BioLiP

PDB CCD ID: X6V
Number of entries in BioLiP: 2
Chemical formula: C33 H40 N4 O3 S
InChI: InChI=1S/C33H40N4O3S/c1-33(2,3)40-32(39)37-27(20-26-22-36-29-16-8-7-15-28(26)29)23-41-30(19-24-11-5-4-6-12-24)31(38)35-18-10-14-25-13-9-17-34-21-25/h4-9,11-13,15-17,21-22,27,30,36H,10,14,18-20,23H2,1-3H3,(H,35,38)(H,37,39)/t27-,30+/m0/s1
InChIKey: UPIUQMILMIDZJI-BHBYDHKZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCCc4cccnc4
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34
OpenEye OEToolkits 2.0.7CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4
ACDLabs 12.01C(SCC(Cc2c1c(cccc1)nc2)NC(OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4ccccc4
Name:tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]amino}propan-2-yl]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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