BioLiP

PDB

BioLiP

PDB CCD ID:

DP0

Number of entries in BioLiP:

Chemical formula:

C21 H29 N3 O

InChI:

InChI=1S/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)/t21-/m0/s1

InChIKey:

UVTNFZQICZKOEM-NRFANRHFSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)N(CCC(c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
CACTVS 3.370	CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C
OpenEye OEToolkits 1.7.0	CC(C)N(CC[C@](c1ccccc1)(c2ccccn2)C(=O)N)C(C)C
ACDLabs 12.01	O=C(N)C(c1ncccc1)(c2ccccc2)CCN(C(C)C)C(C)C
CACTVS 3.370	CC(C)N(CC[C](C(N)=O)(c1ccccc1)c2ccccn2)C(C)C

Name:

Disopyramide;
(2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide

ChEMBL:

CHEMBL8821

ZINC:

ZINC000001530618

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).