BioLiP

PDB

BioLiP

PDB CCD ID:

TKZ

Number of entries in BioLiP:

Chemical formula:

C33 H39 N5 O10 S

InChI:

InChI=1S/C33H39N5O10S/c1-48-29(41)13-16-38-15-4-5-20-17-21(7-10-26(20)38)27-11-8-23(49-27)18-22(19-34)30(42)35-14-3-2-6-24(31(43)44)36-33(47)37-25(32(45)46)9-12-28(39)40/h7-8,10-11,17-18,24-25H,2-6,9,12-16H2,1H3,(H,35,42)(H,39,40)(H,43,44)(H,45,46)(H2,36,37,47)/b22-18+/t24-,25-/m0/s1

InChIKey:

UBYIMALNFXGAEL-ITFMGPALSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)\C=C(/C#N)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 2.0.7	COC(=O)CCN1CCCc2c1ccc(c2)c3ccc(s3)/C=C(\C#N)/C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O
OpenEye OEToolkits 2.0.7	COC(=O)CCN1CCCc2c1ccc(c2)c3ccc(s3)C=C(C#N)C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O
CACTVS 3.385	COC(=O)CCN1CCCc2cc(ccc12)c3sc(cc3)C=C(C#N)C(=O)NCCCC[CH](NC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O

Name:

(((S)-1-carboxy-5-((E)-2-cyano-3-(5-(1-(3-methoxy-3-oxopropyl)-1,2,3,4-tetrahydroquinolin-6-yl)thiophen-2-yl)acrylamido)pentyl)carbamoyl)-L-glutamic acid;
(2~{S})-2-[[(2~{S})-6-[[(~{E})-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2~{H}-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
(2S)-2-[[(2S)-6-[[(E)-2-cyano-3-[5-[1-(3-methoxy-3-oxidanylidene-propyl)-3,4-dihydro-2H-quinolin-6-yl]thiophen-2-yl]prop-2-enoyl]amino]-1-oxidanyl-1-oxidanylidene-hexan-2-yl]carbamoylamino]pentanedioic acid;
Glu-490;
DXJ30