SEQ2FUN

BioLiP

PDB CCD ID: E6P
Number of entries in BioLiP: 3
Chemical formula: C28 H41 Cl N4 O3
InChI: InChI=1S/C28H41ClN4O3/c1-19(2)22-8-6-7-21(14-22)17-30-18-25(34)24-13-20(3)9-12-36-11-5-4-10-31-27-16-23(28(35)32-24)15-26(29)33-27/h6-8,14-16,19-20,24-25,30,34H,4-5,9-13,17-18H2,1-3H3,(H,31,33)(H,32,35)/t20-,24+,25-/m1/s1
InChIKey: MHXXUEKCLLRUIA-DCEDVJGZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c2(nc1NCCCCOCCC(CC(NC(c(c1)c2)=O)C(CNCc3cc(ccc3)C(C)C)O)C)Cl
OpenEye OEToolkits 2.0.6C[C@@H]1CCOCCCCNc2cc(cc(n2)Cl)C(=O)N[C@@H](C1)[C@@H](CNCc3cccc(c3)C(C)C)O
CACTVS 3.385CC(C)c1cccc(CNC[CH](O)[CH]2C[CH](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
CACTVS 3.385CC(C)c1cccc(CNC[C@@H](O)[C@@H]2C[C@H](C)CCOCCCCNc3cc(cc(Cl)n3)C(=O)N2)c1
OpenEye OEToolkits 2.0.6CC1CCOCCCCNc2cc(cc(n2)Cl)C(=O)NC(C1)C(CNCc3cccc(c3)C(C)C)O
Name:(10S,12S)-17-chloro-12-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-10-methyl-7-oxa-2,13,18-triazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-14-one
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).