BioLiP

PDB

BioLiP

PDB CCD ID:

CF6

Number of entries in BioLiP:

Chemical formula:

C48 H54 Cl2 N10 O2 S2

InChI:

InChI=1S/C48H54Cl2N10O2S2/c1-27-29(3)63-47-41(27)43(33-15-19-35(49)20-16-33)53-37(45-57-55-31(5)59(45)47)25-39(61)51-23-13-11-9-7-8-10-12-14-24-52-40(62)26-38-46-58-56-32(6)60(46)48-42(28(2)30(4)64-48)44(54-38)34-17-21-36(50)22-18-34/h15-22,37-38H,7-14,23-26H2,1-6H3,(H,51,61)(H,52,62)/t37-,38-/m0/s1

InChIKey:

VFGPQYYCEGAFLY-UWXQCODUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1sc2n3c(C)nnc3[C@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.6	Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCCCNC(=O)CC4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C
CACTVS 3.385	Cc1sc2n3c(C)nnc3[CH](CC(=O)NCCCCCCCCCCNC(=O)C[CH]4N=C(c5ccc(Cl)cc5)c6c(C)c(C)sc6n7c(C)nnc47)N=C(c8ccc(Cl)cc8)c2c1C
OpenEye OEToolkits 2.0.6	Cc1c(sc-2c1C(=N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCCCNC(=O)C[C@H]4c5nnc(n5-c6c(c(c(s6)C)C)C(=N4)c7ccc(cc7)Cl)C)c8ccc(cc8)Cl)C
ACDLabs 12.01	Clc1ccc(cc1)C=2c8c(n7c(C(N=2)CC(=O)NCCCCCCCCCCNC(=O)CC3N=C(c5c(n4c3nnc4C)sc(c5C)C)c6ccc(cc6)Cl)nnc7C)sc(c8C)C

Name:

N,N'-(decane-1,10-diyl)bis{2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetamide}

ChEMBL:

CHEMBL5291038

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).