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BioLiP

PDB CCD ID: BM4
Number of entries in BioLiP: 1
Chemical formula: C37 H58 N2 O2
InChI: InChI=1S/C37H58N2O2/c1-3-36(32-18-16-20-34(40)28-32)22-10-14-26-38(30-36)24-12-8-6-5-7-9-13-25-39-27-15-11-23-37(4-2,31-39)33-19-17-21-35(41)29-33/h16-21,28-29,40-41H,3-15,22-27,30-31H2,1-2H3/t36-,37+
InChIKey: ZZKZUUMHRSWLQQ-JXLNJXQWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.352CC[C]1(CCCCN(CCCCCCCCCN2CCCC[C](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
CACTVS 3.352CC[C@]1(CCCCN(CCCCCCCCCN2CCCC[C@@](CC)(C2)c3cccc(O)c3)C1)c4cccc(O)c4
OpenEye OEToolkits 1.6.1CCC1(CCCCN(C1)CCCCCCCCCN2CCCCC(C2)(CC)c3cccc(c3)O)c4cccc(c4)O
OpenEye OEToolkits 1.6.1CC[C@]1(CCCC[N@](C1)CCCCCCCCC[N@]2CCCC[C@](C2)(CC)c3cccc(c3)O)c4cccc(c4)O
ACDLabs 10.04Oc1cccc(c1)C2(CC)CCCCN(C2)CCCCCCCCCN4CCCCC(c3cccc(O)c3)(CC)C4
Name:3-[(3R)-3-ethyl-1-{9-[(3S)-3-ethyl-3-(3-hydroxyphenyl)azepan-1-yl]nonyl}azepan-3-yl]phenol
ZINC: ZINC000038995991
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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