SEQ2FUN

BioLiP

PDB CCD ID: A1CXH
Number of entries in BioLiP: 2
Chemical formula: C23 H35 N O4
InChI: InChI=1S/C23H35NO4/c1-4-7-16-14(2)12-15-8-5-10-23(3,19(15)17(16)13-26)20-21(27)18(9-6-11-25)24-22(20)28/h12-13,15-20,25H,4-11H2,1-3H3,(H,24,28)/t15-,16+,17-,18-,19-,20+,23-/m1/s1
InChIKey: TXBIWUNNTHOXGR-MOYIJAONSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC[C@@H]1[C@@H](C=O)[C@H]2[C@H](CCC[C@@]2(C)[C@@H]3C(=O)N[C@H](CCCO)C3=O)C=C1C
OpenEye OEToolkits 3.1.0.0CCC[C@@H]1[C@H]([C@H]2[C@H](CCC[C@@]2(C)[C@H]3C(=O)[C@H](NC3=O)CCCO)C=C1C)C=O
OpenEye OEToolkits 3.1.0.0CCCC1C(C2C(CCCC2(C)C3C(=O)C(NC3=O)CCCO)C=C1C)C=O
CACTVS 3.385CCC[CH]1[CH](C=O)[CH]2[CH](CCC[C]2(C)[CH]3C(=O)N[CH](CCCO)C3=O)C=C1C
ACDLabs 14.52OCCCC1NC(=O)C(C1=O)C1(C)CCCC2C=C(C)C(CCC)C(C=O)C21
Name:(1R,2R,4aR,8R,8aR)-8-[(3S,5R)-5-(3-hydroxypropyl)-2,4-dioxopyrrolidin-3-yl]-3,8-dimethyl-2-propyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
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).