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BioLiP

PDB CCD ID: 61S
Number of entries in BioLiP: 0
Chemical formula: C29 H34 N2 O4
InChI: InChI=1S/C29H34N2O4/c1-29(2,3)35-28(34)26(18-12-20-7-5-4-6-8-20)31-27(33)23-14-17-25(30)22(19-23)13-9-21-10-15-24(32)16-11-21/h4-8,10-11,14-17,19,26,32H,9,12-13,18,30H2,1-3H3,(H,31,33)/t26-/m1/s1
InChIKey: OACODUCFPHHCIH-AREMUKBSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)OC(=O)[CH](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
ACDLabs 12.01C(c1ccc(O)cc1)Cc3cc(C(NC(C(=O)OC(C)(C)C)CCc2ccccc2)=O)ccc3N
CACTVS 3.385CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(=O)c2ccc(N)c(CCc3ccc(O)cc3)c2
OpenEye OEToolkits 2.0.4CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
OpenEye OEToolkits 2.0.4CC(C)(C)OC(=O)[C@@H](CCc1ccccc1)NC(=O)c2ccc(c(c2)CCc3ccc(cc3)O)N
Name:tert-butyl (2R)-2-({4-amino-3-[2-(4-hydroxyphenyl)ethyl]benzoyl}amino)-4-phenylbutanoate
ZINC: ZINC000223383376
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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