JUY
Summary
| Name: | (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid |
| Formula: | C25 H25 N5 O4 S |
| Formal charge: | 0 |
| Formula weight: | 491.562 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(1,3-benzothiazole-2-carbonyl)amino]-4-{[5-(1,8-naphthyridin-2-yl)pentanoyl]amino}butanoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-2-(1,3-benzothiazol-2-ylcarbonylamino)-4-[5-(1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(C(NCCC(C(=O)O)NC(c2sc1c(cccc1)n2)=O)=O)CCCc3ccc4c(n3)nccc4 |
| InChI | InChI | 1.03 | InChI=1S/C25H25N5O4S/c31-21(10-4-1-7-17-12-11-16-6-5-14-27-22(16)28-17)26-15-13-19(25(33)34)29-23(32)24-30-18-8-2-3-9-20(18)35-24/h2-3,5-6,8-9,11-12,14,19H,1,4,7,10,13,15H2,(H,26,31)(H,29,32)(H,33,34)/t19-/m0/s1 |
| InChIKey | InChI | 1.03 | WHGYZWMTBKTNLT-IBGZPJMESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)[C@H](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3 |
| SMILES | CACTVS | 3.385 | OC(=O)[CH](CCNC(=O)CCCCc1ccc2cccnc2n1)NC(=O)c3sc4ccccc4n3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)nc(s2)C(=O)N[C@@H](CCNC(=O)CCCCc3ccc4cccnc4n3)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc2c(c1)nc(s2)C(=O)NC(CCNC(=O)CCCCc3ccc4cccnc4n3)C(=O)O |
