A1IHR

cryptophycin-uD[Dab]

Created: 2024-07-09
Last modified:  2024-10-09

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count6
Bond Count92
Aromatic Bond Count12
2D diagram of A1IHR
Toggle HydrogenToggle Labels

Chemical Component Summary

Namecryptophycin-uD[Dab]
Synonyms(3S,10R,13E,16S)-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
Systematic Name (OpenEye OEToolkits)(3~{S},10~{R},13~{E},16~{S})-3-(2-azanylethyl)-10-[(3-chloranyl-4-methoxy-phenyl)methyl]-6,6-dimethyl-16-[(1~{S})-1-[(2~{R},3~{R})-3-phenyloxiran-2-yl]ethyl]-1-oxa-4,8,11-triazacyclohexadec-13-ene-2,5,9,12-tetrone
FormulaC34 H43 Cl N4 O7
Molecular Weight655.181
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COc1ccc(C[CH]2NC(=O)C=CC[CH](OC(=O)[CH](CCN)NC(=O)C(C)(C)CNC2=O)[CH](C)[CH]3O[CH]3c4ccccc4)cc1Cl
SMILESOpenEye OEToolkits2.0.7CC(C1CC=CC(=O)NC(C(=O)NCC(C(=O)NC(C(=O)O1)CCN)(C)C)Cc2ccc(c(c2)Cl)OC)C3C(O3)c4ccccc4
Canonical SMILESCACTVS3.385 COc1ccc(C[C@H]2NC(=O)\C=C\C[C@H](OC(=O)[C@H](CCN)NC(=O)C(C)(C)CNC2=O)[C@H](C)[C@H]3O[C@@H]3c4ccccc4)cc1Cl
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCC(C(=O)N[C@H](C(=O)O1)CCN)(C)C)Cc2ccc(c(c2)Cl)OC)[C@@H]3[C@H](O3)c4ccccc4
InChIInChI1.06 InChI=1S/C34H43ClN4O7/c1-20(29-30(46-29)22-9-6-5-7-10-22)26-11-8-12-28(40)38-25(18-21-13-14-27(44-4)23(35)17-21)31(41)37-19-34(2,3)33(43)39-24(15-16-36)32(42)45-26/h5-10,12-14,17,20,24-26,29-30H,11,15-16,18-19,36H2,1-4H3,(H,37,41)(H,38,40)(H,39,43)/b12-8+/t20-,24-,25+,26-,29+,30+/m0/s1
InChIKeyInChI1.06 MSHHVMADHYNOPF-YKWMBZHHSA-N

Related Resource References

Resource NameReference
PubChem 172052351