BioLiP

PDB

BioLiP

PDB CCD ID:

SS3

Number of entries in BioLiP:

Chemical formula:

C22 H22 N4 O

InChI:

InChI=1S/C22H22N4O/c1-15-21-11-17(7-8-22(21)26-25-15)18-10-20(13-24-12-18)27-14-19(23)9-16-5-3-2-4-6-16/h2-8,10-13,19H,9,14,23H2,1H3,(H,25,26)/t19-/m0/s1

InChIKey:

BPNUQXPIQBZCMR-IBGZPJMESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4ccccc4)N
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4ccccc4)c3
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4ccccc4)N
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4ccccc4)c3
ACDLabs 10.04	n2c(c1cc(ccc1n2)c4cc(OCC(N)Cc3ccccc3)cnc4)C

Name:

(2S)-1-{[5-(3-METHYL-1H-INDAZOL-5-YL)PYRIDIN-3-YL]OXY}-3-PHENYLPROPAN-2-AMINE

ChEMBL:

CHEMBL379218

DrugBank:

DB08568

ZINC:

ZINC000016052569

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).