SEQ2FUN

BioLiP

PDB CCD ID: XKE
Number of entries in BioLiP: 1
Chemical formula: C32 H40 N4 O
InChI: InChI=1S/C32H40N4O/c1-24(25-15-10-7-11-16-25)32-22-21-29(37)28(32)23-27(31(32)26-17-12-8-13-18-26)19-9-5-3-2-4-6-14-20-30-33-35-36-34-30/h7-8,10-13,15-18,28-29,37H,1-6,9,14,19-23H2,(H,33,34,35,36)/t28-,29+,32-/m0/s1
InChIKey: KWRMCWKEHBRILN-LBRLCBGXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)[C@@]23CC[C@H]([C@@H]2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O
CACTVS 3.385O[CH]1CC[C]2([CH]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5
OpenEye OEToolkits 2.0.7C=C(c1ccccc1)C23CCC(C2CC(=C3c4ccccc4)CCCCCCCCCc5[nH]nnn5)O
CACTVS 3.385O[C@@H]1CC[C@@]2([C@H]1CC(=C2c3ccccc3)CCCCCCCCCc4[nH]nnn4)C(=C)c5ccccc5
ACDLabs 12.01C=C(c1ccccc1)C12CCC(O)C2CC(CCCCCCCCCc2nnn[NH]2)=C1c1ccccc1
Name:(1~{R},3~{a}~{R},6~{a}~{R})-4-phenyl-3~{a}-(1-phenylethenyl)-5-[9-(1~{H}-1,2,3,4-tetrazol-5-yl)nonyl]-2,3,6,6~{a}-tetrahydro-1~{H}-pentalen-1-ol
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).