BioLiP

PDB

BioLiP

PDB CCD ID:

KB2

Number of entries in BioLiP:

Chemical formula:

C24 H33 N5 O

InChI:

InChI=1S/C24H33N5O/c1-6-7-10-22(18(4)30)29-16-23(27-28-29)24(5,17(2)3)26-15-19-11-12-21-20(14-19)9-8-13-25-21/h8-9,11-14,16-17,22,26H,6-7,10,15H2,1-5H3/t22-,24-/m0/s1

InChIKey:

XHOTUPQHXLRCJV-UPVQGACJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCCC[C@@H](C(=O)C)n1cc(nn1)[C@](C)(C(C)C)NCc2ccc3c(c2)cccn3
OpenEye OEToolkits 1.7.0	CCCCC(C(=O)C)n1cc(nn1)C(C)(C(C)C)NCc2ccc3c(c2)cccn3
CACTVS 3.352	CCCC[C@H](n1cc(nn1)[C@@](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
CACTVS 3.352	CCCC[CH](n1cc(nn1)[C](C)(NCc2ccc3ncccc3c2)C(C)C)C(C)=O
ACDLabs 11.02	O=C(C(n1nnc(c1)C(NCc3cc2cccnc2cc3)(C)C(C)C)CCCC)C

Name:

(3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one

ZINC:

ZINC000044681651

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).