BioLiP

PDB

BioLiP

PDB CCD ID:

P5J

Number of entries in BioLiP:

Chemical formula:

C27 H22 N6 O

InChI:

InChI=1S/C27H22N6O/c1-17-28-14-20(15-29-17)23-10-11-33-25(31-23)21(16-30-33)19-8-9-24-22(12-19)27(2,26(34)32-24)13-18-6-4-3-5-7-18/h3-12,14-16H,13H2,1-2H3,(H,32,34)/t27-/m0/s1

InChIKey:

KQGDDLRQLMABOG-MHZLTWQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C@@](C)(Cc6ccccc6)c5c4)c3n2
OpenEye OEToolkits 2.0.7	Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)C(C(=O)N5)(C)Cc6ccccc6
CACTVS 3.385	Cc1ncc(cn1)c2ccn3ncc(c4ccc5NC(=O)[C](C)(Cc6ccccc6)c5c4)c3n2
ACDLabs 12.01	c1(nc2c(cnn2cc1)c3ccc4NC(C(C)(c4c3)Cc5ccccc5)=O)c6cnc(nc6)C
OpenEye OEToolkits 2.0.7	Cc1ncc(cn1)c2ccn3c(n2)c(cn3)c4ccc5c(c4)[C@](C(=O)N5)(C)Cc6ccccc6

Name:

(3S)-3-benzyl-3-methyl-5-[5-(2-methylpyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-1,3-dihydro-2H-indol-2-one

ChEMBL:

CHEMBL4452905

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).