BioLiP

PDB

BioLiP

PDB CCD ID:

470

Number of entries in BioLiP:

Chemical formula:

C28 H35 N

InChI:

InChI=1S/C28H35N/c1-3-5-14-22(13-4-2)26-21-24-17-12-20-28(24,29-25-18-10-7-11-19-25)27(26)23-15-8-6-9-16-23/h6-11,14-16,18-19,24,29H,3-5,12-13,17,20-21H2,1-2H3/b22-14+/t24-,28+/m1/s1

InChIKey:

WRZLRWJDJPFDGG-KTNSFKJWSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCCC=C(CCC)C1=C(c2ccccc2)[C]3(CCC[CH]3C1)Nc4ccccc4
OpenEye OEToolkits 1.7.0	CCCC=C(CCC)C1=C(C2(CCCC2C1)Nc3ccccc3)c4ccccc4
ACDLabs 12.01	N(c1ccccc1)C23C(=C(/C(=C/CCC)CCC)CC3CCC2)c4ccccc4
OpenEye OEToolkits 1.7.0	CCC/C=C(\CCC)/C1=C([C@@]2(CCC[C@@H]2C1)Nc3ccccc3)c4ccccc4
CACTVS 3.370	CCC\C=C(/CCC)C1=C(c2ccccc2)[C@@]3(CCC[C@@H]3C1)Nc4ccccc4

Name:

(3aS,6aR)-5-[(4E)-oct-4-en-4-yl]-N,4-diphenyl-2,3,6,6a-tetrahydropentalen-3a(1H)-amine

ChEMBL:

CHEMBL385911

ZINC:

ZINC000014978511

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).