SEQ2FUN

BioLiP

PDB CCD ID: E74
Number of entries in BioLiP: 3
Chemical formula: C31 H40 N4 O3
InChI: InChI=1S/C31H40N4O3/c1-21(2)25-12-7-11-24(15-25)19-32-20-28(36)27-16-23-10-6-9-22(14-23)8-4-5-13-33-29-17-26(31(37)34-27)18-30(35-29)38-3/h6-7,9-12,14-15,17-18,21,27-28,32,36H,4-5,8,13,16,19-20H2,1-3H3,(H,33,35)(H,34,37)/t27-,28+/m0/s1
InChIKey: LKVVVVQQVFSHRO-WUFINQPMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)CNC[C@H]([C@@H]2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O
OpenEye OEToolkits 2.0.6CC(C)c1cccc(c1)CNCC(C2Cc3cccc(c3)CCCCNc4cc(cc(n4)OC)C(=O)N2)O
CACTVS 3.385COc1cc2cc(NCCCCc3cccc(C[C@H](NC2=O)[C@H](O)CNCc4cccc(c4)C(C)C)c3)n1
CACTVS 3.385COc1cc2cc(NCCCCc3cccc(C[CH](NC2=O)[CH](O)CNCc4cccc(c4)C(C)C)c3)n1
ACDLabs 12.01C2(Cc3cc(CCCCNc1cc(cc(n1)OC)C(N2)=O)ccc3)C(CNCc4cc(ccc4)C(C)C)O
Name:(4S)-4-[(1R)-1-hydroxy-2-({[3-(propan-2-yl)phenyl]methyl}amino)ethyl]-18-methoxy-3,15,17-triazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaen-2-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).