BioLiP

PDB

BioLiP

PDB CCD ID:

RNG

Number of entries in BioLiP:

Chemical formula:

C11 H16 N2 O4

InChI:

InChI=1S/C11H16N2O4/c14-9-4-1-5-10(15)13-8(7-11(16)17)3-2-6-12(9)13/h8H,1-7H2,(H,16,17)/t8-/m1/s1

InChIKey:

PDRXEYTZAMUQQR-MRVPVSSYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C1N2N(C(=O)CCC1)C(CCC2)CC=O
OpenEye OEToolkits 2.0.7	C1C[C@@H](N2C(=O)CCCC(=O)N2C1)CC(=O)O
CACTVS 3.385	OC(=O)C[C@H]1CCCN2N1C(=O)CCCC2=O
OpenEye OEToolkits 2.0.7	C1CC(N2C(=O)CCCC(=O)N2C1)CC(=O)O
CACTVS 3.385	OC(=O)C[CH]1CCCN2N1C(=O)CCCC2=O

Name:

(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2-A][1,2]DIAZEPIN-1-YL)-ACETALDEHYDE FRAGMENT;
FUSED RING FRAGMENT OF INHIBITOR

ZINC:

ZINC000058632541

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).