BioLiP

PDB

BioLiP

PDB CCD ID:

L20

Number of entries in BioLiP:

Chemical formula:

C24 H23 N5 O

InChI:

InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1

InChIKey:

YWTBGJGMTBHQTM-IBGZPJMESA-N

SMILES:

Software	SMILES
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[CH](N)Cc4c[nH]c5ccccc45)c3
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OC[C@H](Cc4c[nH]c5c4cccc5)N
CACTVS 3.341	Cc1n[nH]c2ccc(cc12)c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3
OpenEye OEToolkits 1.5.0	Cc1c2cc(ccc2[nH]n1)c3cc(cnc3)OCC(Cc4c[nH]c5c4cccc5)N
ACDLabs 10.04	n2c(c1cc(ccc1n2)c5cc(OCC(N)Cc4c3ccccc3nc4)cnc5)C

Name:

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

ChEMBL:

CHEMBL379300

DrugBank:

DB08073

ZINC:

ZINC000016052239

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).