BioLiP

PDB

BioLiP

PDB CCD ID:

A1BYD

Number of entries in BioLiP:

Chemical formula:

C31 H39 N7 O2

InChI:

InChI=1S/C31H39N7O2/c1-6-29(39)33-23-19-24(28(40-5)20-27(23)37(4)18-17-36(2)3)35-31-32-15-14-22(34-31)30-21-11-7-8-12-25(21)38-16-10-9-13-26(30)38/h7-8,11-12,14-15,19-20H,6,9-10,13,16-18H2,1-5H3,(H,33,39)(H,32,34,35)

InChIKey:

MEDBOUCOFFVBAU-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	CN(C)CCN(C)c1cc(OC)c(cc1NC(=O)CC)Nc1nccc(n1)c1c2ccccc2n2CCCCc12
OpenEye OEToolkits 3.1.0.0	CCC(=O)Nc1cc(c(cc1N(C)CCN(C)C)OC)Nc2nccc(n2)c3c4ccccc4n5c3CCCC5
CACTVS 3.385	CCC(=O)Nc1cc(Nc2nccc(n2)c3c4CCCCn4c5ccccc35)c(OC)cc1N(C)CCN(C)C

Name:

Oritinib, bound form

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).