BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMG

Number of entries in BioLiP:

Chemical formula:

C40 H43 Cl F N5 O5 S

InChI:

InChI=1S/C40H43ClFN5O5S/c1-24-36-33-11-10-32(41)38(36)37-25(2)43-47(13-15-51-17-16-50-4)34(37)23-53-22-29-21-30(45(3)44-29)8-6-26-18-27-20-28(42)7-9-31(27)35(19-26)52-14-5-12-46(33)39(24)40(48)49/h7,9-11,18-21H,5-6,8,12-17,22-23H2,1-4H3,(H,48,49)

InChIKey:

LUVOYGUFQRWXGQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c2c3ccc(c2-c4c(nn(c4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)CCOCCOC)C)Cl
CACTVS 3.385	COCCOCCn1nc(C)c2c1CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c2c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3
ACDLabs 14.52	O=C(O)c1c(C)c2c3c4c(CSCc5nn(C)c(CCc6cc7cc(F)ccc7c(OCCCn1c2ccc3Cl)c6)c5)n(CCOCCOC)nc4C

Name:

17-chloranyl-33-fluoranyl-12-[2-(2-methoxyethoxy)ethyl]-5,14,22-trimethyl-28-oxa-9-thia-5,6,12,13,24-pentazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11(15),13,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

ChEMBL:

CHEMBL5307201

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).