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BioLiP

PDB CCD ID: TBH
Number of entries in BioLiP: 1
Chemical formula: C31 H47 N3 O9
InChI: InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
InChIKey: WVFJFYADATXBBE-JIFQQKSFSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCCCN[CH](O)[CH](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[CH](O)[CH](Cc2ccccc2)N[CH](O)OC(C)(C)C
OpenEye OEToolkits 1.5.0CCCCCNC(C(Cc1ccc(c(c1)C(=O)O)OCC(=O)O)NC(C(Cc2ccccc2)NC(O)OC(C)(C)C)O)O
OpenEye OEToolkits 1.5.0CCCCCN[C@@H]([C@H](Cc1ccc(c(c1)C(=O)O)OCC(=O)O)N[C@H]([C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C)O)O
CACTVS 3.341CCCCCN[C@H](O)[C@H](Cc1ccc(OCC(O)=O)c(c1)C(O)=O)N[C@@H](O)[C@H](Cc2ccccc2)N[C@@H](O)OC(C)(C)C
ACDLabs 10.04O=C(O)c1cc(ccc1OCC(=O)O)CC(NC(O)C(NC(O)OC(C)(C)C)Cc2ccccc2)C(O)NCCCCC
Name:5-(2-{2-[(TERT-BUTOXY-HYDROXY-METHYL)-AMINO]-1-HYDROXY-3-PHENYL-PROPYLAMINO}-3-HYDROXY-3-PENTYLAMINO-PROPYL)-2-CARBOXYMETHOXY-BENZOIC ACID;
PNU177836
DrugBank: DB02977
ZINC: ZINC000038372366
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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