BioLiP

PDB

BioLiP

PDB CCD ID:

I0A

Number of entries in BioLiP:

Chemical formula:

C30 H34 Cl N5 O5 S

InChI:

InChI=1S/C30H34ClN5O5S/c1-2-42(37,38)36-20-24-23-9-8-22(18-27(23)36)40-13-5-3-4-6-14-41-28-17-21(33-30-32-19-25(31)29(24)34-30)7-10-26(28)35-11-15-39-16-12-35/h7-10,17-20H,2-6,11-16H2,1H3,(H,32,33,34)

InChIKey:

KBYYUDNRZUURRS-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)n1cc2c3ccc(OCCCCCCOc4cc(Nc5ncc(Cl)c2n5)ccc4N6CCOCC6)cc13
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)n1cc-2c3c1cc(cc3)OCCCCCCOc4cc(ccc4N5CCOCC5)Nc6ncc(c2n6)Cl

Name:

25-chloro-11-(ethylsulfonyl)-44-morpholino-11H-5,12-dioxa-3-aza-1(3,6)-indola-2(4,2)-pyrimidina-4(1,3)-benzenacyclododecaphane

ChEMBL:

CHEMBL5205581

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).