BioLiP

PDB

BioLiP

PDB CCD ID:

Q5T

Number of entries in BioLiP:

Chemical formula:

C44 H80 N8 O13 S2

InChI:

InChI=1S/C44H80N8O13S2/c1-8-31(40(56)52-39(44(4,5)6)42(58)49-32(27-29(2)3)41(57)47-30(13-14-35(45)53)16-26-67(7,60)61)48-37(55)15-18-62-20-22-64-24-25-65-23-21-63-19-17-46-36(54)12-10-9-11-34-38-33(28-66-34)50-43(59)51-38/h28-34,38-39,66H,8-27H2,1-7H3,(H2,45,53)(H,46,54)(H,47,57)(H,48,55)(H,49,58)(H,52,56)(H2,50,51,59)/t30-,31-,32-,33-,34+,38-,39+/m0/s1

InChIKey:

GNJWOJZWTQAVJG-ZFKAINLFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[CH]1[SH]=C[CH]2NC(=O)N[CH]12)C(=O)N[CH](C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
CACTVS 3.385	CC[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]1[SH]=C[C@@H]2NC(=O)N[C@H]12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)CC[S](C)(=O)=O)C(C)(C)C
OpenEye OEToolkits 2.0.7	CCC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC1C2C(C=S1)NC(=O)N2
OpenEye OEToolkits 2.0.7	CC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)CCS(=O)(=O)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1[C@@H]2[C@H](C=S1)NC(=O)N2

Name:

(4~{S})-4-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[3-[2-[2-[2-[2-[5-[(3~{a}~{S},4~{R},6~{a}~{R})-2-oxidanylidene-3,3~{a},4,6~{a}-tetrahydro-1~{H}-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanoyl]amino]-3,3-dimethyl-butanoyl]amino]-4-methyl-pentanoyl]amino]-6-methylsulfonyl-hexanamide