BioLiP

PDB

BioLiP

PDB CCD ID:

JW0

Number of entries in BioLiP:

Chemical formula:

C24 H41 O7 P

InChI:

InChI=1S/C24H41O7P/c1-14(4-9-22(26)27)18-7-8-19-17-6-5-15-12-16(31-32(28,29)30)10-11-23(15,2)20(17)13-21(25)24(18,19)3/h14-21,25H,4-13H2,1-3H3,(H,26,27)(H2,28,29,30)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

InChIKey:

RDWXGGGYXLRLFX-LLQZFEROSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)OP(=O)(O)O)C)O)C
CACTVS 3.385	C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3C[CH](O)[C]12C)O[P](O)(O)=O
CACTVS 3.385	C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C)O[P](O)(O)=O
OpenEye OEToolkits 2.0.7	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OP(=O)(O)O)C)O)C

Name:

(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},12~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-12-oxidanyl-3-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

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).