BioLiP

PDB

BioLiP

PDB CCD ID:

A1CH1

Number of entries in BioLiP:

Chemical formula:

C24 H30 N6 O4

InChI:

InChI=1S/C24H30N6O4/c1-13-12-30(5)28-15(13)22(24(2)9-6-7-10-24)27-17-16(20(32)21(17)33)26-14-8-11-25-18(19(14)31)23(34)29(3)4/h8,11-12,22,27,31H,6-7,9-10H2,1-5H3,(H,25,26)/t22-/m0/s1

InChIKey:

WZBSYWCLIMRAHO-QFIPXVFZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cn(nc1[C@@H](C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C
ACDLabs 14.52	Cn1cc(C)c(n1)C(NC1=C(Nc2ccnc(C(=O)N(C)C)c2O)C(=O)C1=O)C1(C)CCCC1
OpenEye OEToolkits 3.1.0.0	Cc1cn(nc1C(C2(CCCC2)C)NC3=C(C(=O)C3=O)Nc4ccnc(c4O)C(=O)N(C)C)C
CACTVS 3.385	CN(C)C(=O)c1nccc(NC2=C(N[CH](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O
CACTVS 3.385	CN(C)C(=O)c1nccc(NC2=C(N[C@@H](c3nn(C)cc3C)C4(C)CCCC4)C(=O)C2=O)c1O

Name:

4-[(2-{[(R)-(1,4-dimethyl-1H-pyrazol-3-yl)(1-methylcyclopentyl)methyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]-3-hydroxy-N,N-dimethylpyridine-2-carboxamide

ChEMBL:

CHEMBL6068520

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).