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BioLiP

PDB CCD ID: E6Y
Number of entries in BioLiP: 3
Chemical formula: C31 H51 N3 O4
InChI: InChI=1S/C31H51N3O4/c1-22-12-9-7-8-10-17-38-21-28(36)34(6)23(2)29(37)33-26(18-22)27(35)20-32-31(15-16-31)25-14-11-13-24(19-25)30(3,4)5/h11,13-14,19,22-23,26-27,32,35H,7-10,12,15-18,20-21H2,1-6H3,(H,33,37)/t22-,23+,26+,27-/m1/s1
InChIKey: DTTFGMDFRQRNPI-GXVHRJHYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC1CCCCCCOCC(=O)N(C(C(=O)NC(C1)C(CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C
OpenEye OEToolkits 2.0.6C[C@@H]1CCCCCCOCC(=O)N([C@H](C(=O)N[C@@H](C1)[C@@H](CNC2(CC2)c3cccc(c3)C(C)(C)C)O)C)C
CACTVS 3.385C[C@@H]1CCCCCCOCC(=O)N(C)[C@@H](C)C(=O)N[C@@H](C1)[C@H](O)CNC2(CC2)c3cccc(c3)C(C)(C)C
ACDLabs 12.01C3(N(C(COCCCCCCC(C)CC(C(CNC1(CC1)c2cc(ccc2)C(C)(C)C)O)NC3=O)=O)C)C
CACTVS 3.385C[CH]1CCCCCCOCC(=O)N(C)[CH](C)C(=O)N[CH](C1)[CH](O)CNC2(CC2)c3cccc(c3)C(C)(C)C
Name:(5S,8S,10R)-8-[(1R)-2-{[1-(3-tert-butylphenyl)cyclopropyl]amino}-1-hydroxyethyl]-4,5,10-trimethyl-1-oxa-4,7-diazacyclohexadecane-3,6-dione
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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