BioLiP

PDB

BioLiP

PDB CCD ID:

F28

Number of entries in BioLiP:

Chemical formula:

C21 H22 N2 O2

InChI:

InChI=1S/C21H22N2O2/c24-15-22-13-11-18(12-14-22)23-20(17-9-5-2-6-10-17)19(21(23)25)16-7-3-1-4-8-16/h1-10,15,18-20H,11-14H2/t19-,20+/m1/s1

InChIKey:

DIWMCVCOMCANGI-UXHICEINSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc(cc1)[C@@H]2[C@H](N(C2=O)C3CCN(CC3)C=O)c4ccccc4
CACTVS 3.385	O=CN1CCC(CC1)N2[CH]([CH](C2=O)c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2C(N(C2=O)C3CCN(CC3)C=O)c4ccccc4
CACTVS 3.385	O=CN1CCC(CC1)N2[C@H]([C@@H](C2=O)c3ccccc3)c4ccccc4

Name:

4-[(3~{R},4~{S})-2-oxidanylidene-3,4-diphenyl-azetidin-1-yl]piperidine-1-carbaldehyde

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).