BioLiP

PDB

BioLiP

PDB CCD ID:

1GG

Number of entries in BioLiP:

Chemical formula:

C24 H31 Cl N6 O2

InChI:

InChI=1S/C24H31ClN6O2/c1-3-24(4-2)12-17(22(32)28-13-14-8-10-15(11-9-14)20(26)27)31-18(24)19(25)30-21(23(31)33)29-16-6-5-7-16/h8-11,16-17H,3-7,12-13H2,1-2H3,(H3,26,27)(H,28,32)(H,29,30)/t17-/m0/s1

InChIKey:

PSBXYQNRXKCBMB-KRWDZBQOSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCC1(CC)C[CH](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N
ACDLabs 12.01	O=C1C(=NC(Cl)=C3N1C(C(=O)NCc2ccc(C(=[N@H])N)cc2)CC3(CC)CC)NC4CCC4
OpenEye OEToolkits 1.7.6	[H]/N=C(/c1ccc(cc1)CNC(=O)C2CC(C3=C(N=C(C(=O)N23)NC4CCC4)Cl)(CC)CC)\N
OpenEye OEToolkits 1.7.6	CCC1(CC(N2C1=C(N=C(C2=O)NC3CCC3)Cl)C(=O)NCc4ccc(cc4)C(=N)N)CC
CACTVS 3.370	CCC1(CC)C[C@H](N2C(=O)C(=NC(=C12)Cl)NC3CCC3)C(=O)NCc4ccc(cc4)C(N)=N

Name:

(6S)-N-(4-carbamimidoylbenzyl)-1-chloro-3-(cyclobutylamino)-8,8-diethyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-6-carboxamide

ChEMBL:

CHEMBL2334324

ZINC:

ZINC000036413213

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).