BioLiP

PDB

BioLiP

PDB CCD ID:

SS4

Number of entries in BioLiP:

Chemical formula:

C22 H21 Br N4 O

InChI:

InChI=1S/C22H21BrN4O/c1-14-21-10-16(4-7-22(21)27-26-14)17-9-20(12-25-11-17)28-13-19(24)8-15-2-5-18(23)6-3-15/h2-7,9-12,19H,8,13,24H2,1H3,(H,26,27)/t19-/m0/s1

InChIKey:

VLPMRZSKJUTRBQ-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	Brc1ccc(cc1)CC(N)COc4cc(c2cc3c(cc2)nnc3C)cnc4
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccc(cc4)Br)N
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccc(cc4)Br)N
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccc(Br)cc4)c3
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccc(Br)cc4)c3

Name:

3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-.C.] PYRAZOLE

ChEMBL:

CHEMBL229855

DrugBank:

DB08569

ZINC:

ZINC000016052570

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).