BioLiP Library

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BioLiP Library

PDB

BioLiP

PDB CCD ID:

LI8

Number of entries in BioLiP:

Chemical formula:

C23 H31 Br N8 O3

InChI:

InChI=1S/C23H31BrN8O3/c1-23(2,19(25)33)20(34)27-10-6-9-26-18-17(24)14-28-21(31-18)29-15-7-5-8-16(13-15)30-22(35)32-11-3-4-12-32/h5,7-8,13-14H,3-4,6,9-12H2,1-2H3,(H2,25,33)(H,27,34)(H,30,35)(H2,26,28,29,31)

InChIKey:

ZNSULAZTNWFKEW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C(Nc2cccc(Nc1nc(NCCCNC(=O)C(C(=O)N)(C)C)c(Br)cn1)c2)N3CCCC3
OpenEye OEToolkits 1.5.0	CC(C)(C(=O)N)C(=O)NCCCNc1c(cnc(n1)Nc2cccc(c2)NC(=O)N3CCCC3)Br
CACTVS 3.341	CC(C)(C(N)=O)C(=O)NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br

Name:

N-(3-{[5-BROMO-2-({3-[(PYRROLIDIN-1-YLCARBONYL)AMINO]PHENYL}AMINO)PYRIMIDIN-4-YL]AMINO}PROPYL)-2,2-DIMETHYLMALONAMIDE

ChEMBL:

CHEMBL573108

ZINC:

ZINC000003986667

Reference:

Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
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).

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