BioLiP

PDB

BioLiP

PDB CCD ID:

VSM

Number of entries in BioLiP:

Chemical formula:

C19 H29 N O4 S

InChI:

InChI=1S/C19H29NO4S/c1-18-8-7-17-15(5-3-12-9-13(21)10-19(12,17)2)16(18)6-4-14(11-18)24-25(20,22)23/h12,14,17H,3-11H2,1-2H3,(H2,20,22,23)/t12-,14+,17-,18+,19-/m1/s1

InChIKey:

DJFIEPZQLUEUTN-ZOLDJLEQSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC12CCC3C(=C1CCC(C2)OS(=O)(=O)N)CCC4C3(CC(=O)C4)C
OpenEye OEToolkits 2.0.7	C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)OS(=O)(=O)N)CC[C@H]4[C@]3(CC(=O)C4)C
CACTVS 3.385	C[C@@]12CC[C@@H]3C(=C1CC[C@@H](C2)O[S](N)(=O)=O)CC[C@@H]4CC(=O)C[C@@]34C
CACTVS 3.385	C[C]12CC[CH]3C(=C1CC[CH](C2)O[S](N)(=O)=O)CC[CH]4CC(=O)C[C]34C

Name:

[(3~{S},5~{S},8~{S},13~{R},14~{R})-5,14-dimethyl-16-oxidanylidene-1,2,3,4,6,7,8,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfamate

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).