BioLiP

PDB

BioLiP

PDB CCD ID:

KVY

Number of entries in BioLiP:

Chemical formula:

C22 H28 N8 O4

InChI:

InChI=1S/C22H28N8O4/c1-24-19(31)5-6-25-20(32)17-8-14(11-29(17)3)27-22(34)18-9-15(12-30(18)4)26-21(33)16-7-13(23)10-28(16)2/h7-12H,5-6,23H2,1-4H3,(H,24,31)(H,25,32)(H,26,33)(H,27,34)

InChIKey:

HXPHNDLDCCQYDB-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CNC(=O)CCNC(=O)c1cc(cn1C)NC(=O)c2cc(cn2C)NC(=O)c3cc(cn3C)N
ACDLabs 12.01	O=C(Nc1cc(C(=O)NCCC(=O)NC)n(c1)C)c3cc(NC(=O)c2cc(N)cn2C)cn3C
CACTVS 3.370	CNC(=O)CCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(N)cn3C)cn2C)cn1C

Name:

4-amino-1-methyl-N-{1-methyl-5-[(1-methyl-5-{[3-(methylamino)-3-oxopropyl]carbamoyl}-1H-pyrrol-3-yl)carbamoyl]-1H-pyrrol-3-yl}-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL1233896

ZINC:

ZINC000058632580

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).