BioLiP

PDB

BioLiP

PDB CCD ID:

YN3

Number of entries in BioLiP:

Chemical formula:

C28 H35 N7 O3

InChI:

InChI=1S/C28H35N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h7-15,22H,6,16-17H2,1-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1

InChIKey:

VWSDWOYFAZHKHK-JOCHJYFZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c4ccccc4)C3(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)NC(CN(C)C)c4ccccc4)(C)C
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)C(=O)Nc2c3c([nH]n2)C(N(C3)C(=O)N[C@H](CN(C)C)c4ccccc4)(C)C
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)C(=O)Nc2n[nH]c3c2CN(C(=O)N[CH](CN(C)C)c4ccccc4)C3(C)C

Name:

~{N}-[(1~{S})-2-(dimethylamino)-1-phenyl-ethyl]-6,6-dimethyl-3-[[4-(propanoylamino)phenyl]carbonylamino]-1,4-dihydropyrrolo[3,4-c]pyrazole-5-carboxamide

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).