BioLiP

PDB

BioLiP

PDB CCD ID:

UYO

Number of entries in BioLiP:

Chemical formula:

C27 H43 N O4

InChI:

InChI=1S/C27H43NO4/c1-18(8-6-14-26(3,4)28(31)32)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(29)17-25(30)19(21)2/h10-11,18,22-25,29-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1

InChIKey:

SSROHWHVGDBOBJ-NKMMMXOESA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@H](CCCC(C)(C)[N](=O)=O)[C@H]1CC[C@H]2/C(CCC[C@]12C)=C/C=C\3C[C@@H](O)C[C@H](O)C\3=C
CACTVS 3.385	C[CH](CCCC(C)(C)[N](=O)=O)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
OpenEye OEToolkits 2.0.7	CC(CCCC(C)(C)N(=O)=O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
OpenEye OEToolkits 2.0.7	C[C@H](CCCC(C)(C)N(=O)=O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

Name:

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-nitro-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol;
25-nitro derivative of 1,25D3

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).