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BioLiP

PDB CCD ID: SIG
Number of entries in BioLiP: 2
Chemical formula: C30 H42 O5
InChI: InChI=1S/C30H42O5/c1-10-18(2)13-11-12-14-19(3)21(5)22(6)20(4)15-16-24-23(7)28(31)27-25(33-8)17-26(34-9)29(32)30(27)35-24/h10-14,17,19-22,32H,15-16H2,1-9H3/b13-11+,14-12+,18-10+/t19-,20+,21-,22+/m0/s1
InChIKey: UDPIGEIYWVCFED-RBWCRZADSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C\C=C(/C)\C=C\C=C[C@H](C)[C@H](C)[C@H](C)[C@H](C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
CACTVS 3.341COc1cc(OC)c2C(=O)C(=C(CC[C@@H](C)[C@@H](C)[C@@H](C)[C@@H](C)\C=C\C=C\C(C)=C\C)Oc2c1O)C
CACTVS 3.341COc1cc(OC)c2C(=O)C(=C(CC[CH](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)Oc2c1O)C
OpenEye OEToolkits 1.5.0CC=C(C)C=CC=CC(C)C(C)C(C)C(C)CCC1=C(C(=O)c2c(cc(c(c2O1)O)OC)OC)C
ACDLabs 10.04O=C1c2c(OC(=C1C)CCC(C)C(C)C(C)C(\C=C\C=C\C(=C\C)C)C)c(O)c(OC)cc2OC
Name:STIGMATELLIN
ZINC: ZINC000033821517
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)(download the PDF file).
  • 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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