A1J0C
Summary
| Name: | (((S)-1-carboxy-5-((S,E)-5-phenyl-2-(4-((2-(4,7,10-tris(carboxymethyl)-1,4,7,10-tetraazacyclododecan-1-yl)acetamido)methyl)benzamido)pent-4-enamido)pentyl)carbamoyl)-L-glutamic acid |
| Formula: | C47 H65 N9 O16 |
| Formal charge: | 0 |
| Formula weight: | 1012.07 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-6-[[(~{E},2~{S})-5-phenyl-2-[[4-[[2-[4,7,10-tris(2-hydroxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]methyl]phenyl]carbonylamino]pent-4-enoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C47H65N9O16/c57-38(28-53-19-21-54(29-40(60)61)23-25-56(31-42(64)65)26-24-55(22-20-53)30-41(62)63)49-27-33-12-14-34(15-13-33)43(66)50-35(11-6-9-32-7-2-1-3-8-32)44(67)48-18-5-4-10-36(45(68)69)51-47(72)52-37(46(70)71)16-17-39(58)59/h1-3,6-9,12-15,35-37H,4-5,10-11,16-31H2,(H,48,67)(H,49,57)(H,50,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,68,69)(H,70,71)(H2,51,52,72)/b9-6+/t35-,36-,37-/m0/s1 |
| InChIKey | InChI | 1.06 | KQDHLJZGINFOLD-SJGZIRDESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](C\C=C\c1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)CC[CH](NC(=O)N[CH](CCCCNC(=O)[CH](CC=Cc1ccccc1)NC(=O)c2ccc(CNC(=O)CN3CCN(CCN(CCN(CC3)CC(O)=O)CC(O)=O)CC(O)=O)cc2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)/C=C/C[C@@H](C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C=CCC(C(=O)NCCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=O)O)NC(=O)c2ccc(cc2)CNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O |
