BioLiP

PDB

BioLiP

PDB CCD ID:

Y4B

Number of entries in BioLiP:

Chemical formula:

C21 H34 O2

InChI:

InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1

InChIKey:

AURFZBICLPNKBZ-SYBPFIFISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
CACTVS 3.385	CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
CACTVS 3.385	CC(=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
ACDLabs 12.01	CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
OpenEye OEToolkits 2.0.7	CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C

Name:

allopregnanolone;
3beta-hydroxy-5beta,10alpha,14beta,17alpha-pregnan-20-one;
Brexanolone

ChEMBL:

CHEMBL207538

DrugBank:

DB11859

ZINC:

ZINC000004081043

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).