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BioLiP

PDB CCD ID: V0J
Number of entries in BioLiP: 1
Chemical formula: C39 H41 N7 O4
InChI: InChI=1S/C39H41N7O4/c1-3-4-23-44(26-28-19-21-29(22-20-28)32-17-11-12-18-33(32)35-40-42-43-41-35)38(50)45-24-25-46(34(27-45)36(47)48)37(49)39(2,30-13-7-5-8-14-30)31-15-9-6-10-16-31/h5-22,34H,3-4,23-27H2,1-2H3,(H,47,48)(H,40,41,42,43)/t34-/m1/s1
InChIKey: CKFCJCLSPLLPGD-UUWRZZSWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6
CACTVS 3.385CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6
OpenEye OEToolkits 2.0.7CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN(C(C4)C(=O)O)C(=O)C(C)(c5ccccc5)c6ccccc6
CACTVS 3.385CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([CH](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6
ACDLabs 12.01C(C(N1C(C(=O)O)CN(CC1)C(N(Cc2ccc(cc2)c4c(c3nnnn3)cccc4)CCCC)=O)=O)(c5ccccc5)(c6ccccc6)C
Name:(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
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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