BioLiP

PDB

BioLiP

PDB CCD ID:

A1H77

Number of entries in BioLiP:

Chemical formula:

C27 H30 N2 O

InChI:

InChI=1S/C27H30N2O/c30-26(18-28-17-20-14-15-20)25(16-19-8-2-1-3-9-19)29-27-23-12-6-4-10-21(23)22-11-5-7-13-24(22)27/h1-13,20,25-30H,14-18H2

InChIKey:

UUSOVXKDONMOKG-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH](CNCC1CC1)[CH](Cc2ccccc2)N[CH]3c4ccccc4c5ccccc35
OpenEye OEToolkits 2.0.7	c1ccc(cc1)CC(C(CNCC2CC2)O)NC3c4ccccc4-c5c3cccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C[C@@H]([C@@H](CNCC2CC2)O)NC3c4ccccc4-c5c3cccc5
CACTVS 3.385	O[C@H](CNCC1CC1)[C@@H](Cc2ccccc2)N[C@@H]3c4ccccc4c5ccccc35

Name:

(2~{R},3~{S})-1-(cyclopropylmethylamino)-3-(9~{H}-fluoren-9-ylamino)-4-phenyl-butan-2-ol

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).