BioLiP

PDB

BioLiP

PDB CCD ID:

S42

Number of entries in BioLiP:

Chemical formula:

C23 H29 N5

InChI:

InChI=1S/C23H29N5/c1-15-8-20(27-22(25)10-15)7-6-17-4-3-5-18(12-17)19(14-24)13-21-9-16(2)11-23(26)28-21/h3-5,8-12,19H,6-7,13-14,24H2,1-2H3,(H2,25,27)(H2,26,28)/t19-/m0/s1

InChIKey:

ZFHITWHLDPDYFG-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(N)nc(CCc2cccc(c2)[C@H](CN)Cc3cc(C)cc(N)n3)c1
ACDLabs 12.01	n1c(N)cc(cc1CCc2cccc(c2)C(Cc3nc(N)cc(c3)C)CN)C
CACTVS 3.385	Cc1cc(N)nc(CCc2cccc(c2)[CH](CN)Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cccc(c2)C(Cc3cc(cc(n3)N)C)CN
OpenEye OEToolkits 1.7.6	Cc1cc(nc(c1)N)CCc2cccc(c2)[C@@H](Cc3cc(cc(n3)N)C)CN

Name:

6-[(2R)-3-amino-2-{3-[2-(6-amino-4-methylpyridin-2-yl)ethyl]phenyl}propyl]-4-methylpyridin-2-amine

ZINC:

ZINC000098209387

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).