BioLiP

PDB

BioLiP

PDB CCD ID:

9J4

Number of entries in BioLiP:

Chemical formula:

C22 H27 N5 O

InChI:

InChI=1S/C22H27N5O/c1-21(2)18(9-10-22(21,3)24)26-19-16(20(23)28)12-25-27-13-15(11-17(19)27)14-7-5-4-6-8-14/h4-8,11-13,18,26H,9-10,24H2,1-3H3,(H2,23,28)/t18-,22+/m1/s1

InChIKey:

DIFGSGNUHRNWPK-GCJKJVERSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@]1(N)CC[C@@H](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
OpenEye OEToolkits 2.0.6	CC1(C(CCC1(C)N)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)C
OpenEye OEToolkits 2.0.6	C[C@@]1(CC[C@H](C1(C)C)Nc2c3cc(cn3ncc2C(=O)N)c4ccccc4)N
CACTVS 3.385	C[C]1(N)CC[CH](Nc2c3cc(cn3ncc2C(N)=O)c4ccccc4)C1(C)C
ACDLabs 12.01	C1CC(C(C1(N)C)(C)C)Nc2c3n(ncc2C(N)=O)cc(c3)c4ccccc4

Name:

4-{[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino}-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide

ChEMBL:

CHEMBL4096145

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).