BioLiP

PDB

BioLiP

PDB CCD ID:

A1JM8

Number of entries in BioLiP:

Chemical formula:

C36 H47 Cl N8 O5 S

InChI:

InChI=1S/C36H47ClN8O5S/c1-20-22(3)51-36-31(20)32(24-12-14-25(37)15-13-24)40-27(33-44-43-23(4)45(33)36)19-30(48)38-18-10-8-6-5-7-9-11-28(46)39-21(2)34(49)41-26-16-17-29(47)42-35(26)50/h12-15,21,26-27,32,40H,5-11,16-19H2,1-4H3,(H,38,48)(H,39,46)(H,41,49)(H,42,47,50)/t21-,26-,27-,32-/m0/s1

InChIKey:

OOIYQWHOPKEWJX-COYZCZGYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1c(sc-2c1C(N[C@H](c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H]4CCC(=O)NC4=O)c5ccc(cc5)Cl)C
CACTVS 3.385	C[CH](NC(=O)CCCCCCCCNC(=O)C[CH]1N[CH](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[CH]5CCC(=O)NC5=O
CACTVS 3.385	C[C@H](NC(=O)CCCCCCCCNC(=O)C[C@@H]1N[C@@H](c2ccc(Cl)cc2)c3c(C)c(C)sc3n4c(C)nnc14)C(=O)N[C@H]5CCC(=O)NC5=O
OpenEye OEToolkits 2.0.7	Cc1c(sc-2c1C(NC(c3n2c(nn3)C)CC(=O)NCCCCCCCCC(=O)NC(C)C(=O)NC4CCC(=O)NC4=O)c5ccc(cc5)Cl)C

Name:

~{N}-[(2~{S})-1-[[(3~{S})-2,6-bis(oxidanylidene)piperidin-3-yl]amino]-1-oxidanylidene-propan-2-yl]-9-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraen-9-yl]ethanoylamino]nonanamide

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).