BioLiP

PDB

BioLiP

PDB CCD ID:

N27

Number of entries in BioLiP:

Chemical formula:

C30 H37 N O

InChI:

InChI=1S/C30H37NO/c1-4-5-6-9-18-26-21-27-28(31-23(3)32)19-20-30(27,22(2)24-14-10-7-11-15-24)29(26)25-16-12-8-13-17-25/h7-8,10-17,27-28H,2,4-6,9,18-21H2,1,3H3,(H,31,32)/t27-,28-,30-/m0/s1

InChIKey:

JPBGUPBXHQIWOB-XEVVZDEMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCCCC1=C(C2(CCC(C2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385	CCCCCCC1=C(c2ccccc2)[C]3(CC[CH](NC(C)=O)[CH]3C1)C(=C)c4ccccc4
ACDLabs 12.01	C=C(\C21C(C(NC(C)=O)CC1)CC(CCCCCC)=C2c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	CCCCCCC1=C([C@@]2(CC[C@@H]([C@@H]2C1)NC(=O)C)C(=C)c3ccccc3)c4ccccc4
CACTVS 3.385	CCCCCCC1=C(c2ccccc2)[C@@]3(CC[C@H](NC(C)=O)[C@@H]3C1)C(=C)c4ccccc4

Name:

N-[(1S,3aR,6aR)-5-hexyl-4-phenyl-3a-(1-phenylethenyl)-1,2,3,3a,6,6a-hexahydropentalen-1-yl]acetamide

ChEMBL:

CHEMBL4559668

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).