BioLiP

PDB

BioLiP

PDB CCD ID:

ZZX

Number of entries in BioLiP:

Chemical formula:

C21 H21 Cl F N5 O4

InChI:

InChI=1S/C21H21ClFN5O4/c1-4-26-8-10(2)28-16-14(18(29)17(28)21(26)32)20(31)27(25-15(16)19(30)24-3)9-11-5-6-13(23)12(22)7-11/h5-7,10,29H,4,8-9H2,1-3H3,(H,24,30)/t10-/m0/s1

InChIKey:

JSRREMIKIHJGAA-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CCN1C[C@@H](n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C
OpenEye OEToolkits 1.7.0	CCN1CC(n2c3c(c(c2C1=O)O)C(=O)N(N=C3C(=O)NC)Cc4ccc(c(c4)Cl)F)C
CACTVS 3.370	CCN1C[C@H](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O
CACTVS 3.370	CCN1C[CH](C)n2c(c(O)c3C(=O)N(Cc4ccc(F)c(Cl)c4)N=C(C(=O)NC)c23)C1=O
ACDLabs 12.01	Fc1ccc(cc1Cl)CN4N=C(c3n2c(C(=O)N(CC2C)CC)c(O)c3C4=O)C(=O)NC

Name:

(6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N,6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1',2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide

ChEMBL:

CHEMBL1237018

ZINC:

ZINC000035801891

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).