BioLiP

PDB

BioLiP

PDB CCD ID:

6VW

Number of entries in BioLiP:

Chemical formula:

C18 H26 O2

InChI:

InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1

InChIKey:

NPAGDVCDWIYMMC-IZPLOLCNSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@H]2O
CACTVS 3.385	C[C]12CC[CH]3[CH](CCC4=CC(=O)CC[CH]34)[CH]1CC[CH]2O
OpenEye OEToolkits 2.0.5	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34
OpenEye OEToolkits 2.0.5	CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34

Name:

(8~{R},9~{S},10~{R},13~{S},14~{S},17~{S})-13-methyl-17-oxidanyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1~{H}-cyclop enta[a]phenanthren-3-one;
19-nortestosterone

ChEMBL:

CHEMBL757

DrugBank:

DB13169

ZINC:

ZINC000003814379

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).