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BioLiP

PDB CCD ID: A1A5G
Number of entries in BioLiP: 2
Chemical formula: C26 H31 N3 O5
InChI: InChI=1S/C26H31N3O5/c30-24(25-29-21-6-1-2-7-23(21)34-25)28-22(26(31)32)17-19-8-10-20(11-9-19)33-16-4-3-5-18-12-14-27-15-13-18/h1-2,6-11,18,22,27H,3-5,12-17H2,(H,28,30)(H,31,32)/t22-/m0/s1
InChIKey: MOSZTEGGQVWHKO-QFIPXVFZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)C(=O)N[C@@H](Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(o2)C(=O)NC(Cc3ccc(cc3)OCCCCC4CCNCC4)C(=O)O
CACTVS 3.385OC(=O)[CH](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
CACTVS 3.385OC(=O)[C@H](Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c3oc4ccccc4n3
ACDLabs 14.52O=C(O)C(Cc1ccc(OCCCCC2CCNCC2)cc1)NC(=O)c1nc2ccccc2o1
Name:N-(1,3-benzoxazole-2-carbonyl)-O-[4-(piperidin-4-yl)butyl]-L-tyrosine
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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