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BioLiP

PDB CCD ID: HVX
Number of entries in BioLiP: 1
Chemical formula: C33 H33 N O4
InChI: InChI=1S/C33H33NO4/c1-3-5-17-38-29-16-9-21(18-22(4-2)33(36)37)19-26(29)20-34-32(35)28-15-13-25-11-10-23-7-6-8-24-12-14-27(28)31(25)30(23)24/h6-16,19,22H,3-5,17-18,20H2,1-2H3,(H,34,35)(H,36,37)/t22-/m0/s1
InChIKey: WSOVEWUQPNQRKQ-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)C[C@H](CC)C(=O)O
CACTVS 3.385CCCCOc1ccc(C[CH](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
OpenEye OEToolkits 2.0.7CCCCOc1ccc(cc1CNC(=O)c2ccc3ccc4cccc5c4c3c2cc5)CC(CC)C(=O)O
CACTVS 3.385CCCCOc1ccc(C[C@H](CC)C(O)=O)cc1CNC(=O)c2ccc3ccc4cccc5ccc2c3c45
Name:(2S)-2-[[4-butoxy-3-[(pyren-1-ylcarbonylamino)methyl]phenyl]methyl]butanoic 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).
  • 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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