BioLiP

PDB

BioLiP

PDB CCD ID:

SIG

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 1.5.0	C\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 3.341	COc1cc(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 3.341	COc1cc(OC)c2C(=O)C(=C(CC[CH](C)[CH](C)[CH](C)[CH](C)C=CC=CC(C)=CC)Oc2c1O)C
OpenEye OEToolkits 1.5.0	CC=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 10.04	O=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, 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).