BioLiP

PDB

BioLiP

PDB CCD ID:

A1CMH

Number of entries in BioLiP:

Chemical formula:

C36 H35 Cl F N5 O3 S

InChI:

InChI=1S/C36H35ClFN5O3S/c1-20-32-30-11-10-28(37)34(32)33-21(2)41(3)40-29(33)19-47-18-25-17-26(42(4)39-25)8-6-22-14-23-16-24(38)7-9-27(23)31(15-22)46-13-5-12-43(30)35(20)36(44)45/h7,9-11,14-17H,5-6,8,12-13,18-19H2,1-4H3,(H,44,45)

InChIKey:

UFDPXRGNCBNUQX-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(O)c1c(C)c2c3c(Cl)ccc2n1CCCOc1cc(cc2cc(F)ccc21)CCc1cc(CSCc2nn(C)c(C)c32)nn1C
OpenEye OEToolkits 3.1.0.0	Cc1c2c3ccc(c2-c4c(n(nc4CSCc5cc(n(n5)C)CCc6cc7cc(ccc7c(c6)OCCCn3c1C(=O)O)F)C)C)Cl
CACTVS 3.385	Cn1nc2CSCc3cc(CCc4cc(OCCCn5c6ccc(Cl)c(c2c1C)c6c(C)c5C(O)=O)c7ccc(F)cc7c4)n(C)n3

Name:

17-chloranyl-33-fluoranyl-5,13,14,22-tetramethyl-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),6,11,14,16,18,20,22,29(37),30(35),31,33-tridecaene-23-carboxylic acid

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).