N02

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Summary

Name:(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
Synonyms:bound form
Formula:C26 H46 N4 O10 S
Formal charge:0
Molecular weight:606.729 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01(1S,2S)-2-{[N-({[1-(tert-butoxycarbonyl)-4-ethylpiperidin-4-yl]oxy}carbonyl)-L-leucyl]amino}-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
OpenEye OEToolkits2.0.6(1~{S},2~{S})-2-[[(2~{S})-2-[[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C(=O)(NC(C(=O)NC(C(O)S(=O)(=O)O)CC1CCNC1=O)CC(C)C)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC
InChIInChI1.03InChI=1S/C26H46N4O10S/c1-7-26(9-12-30(13-10-26)24(35)40-25(4,5)6)39-23(34)29-18(14-16(2)3)21(32)28-19(22(33)41(36,37)38)15-17-8-11-27-20(17)31/h16-19,22,33H,7-15H2,1-6H3,(H,27,31)(H,28,32)(H,29,34)(H,36,37,38)/t17-,18-,19-,22-/m0/s1
InChIKeyInChI1.03XQPCHNVZRFSEQT-OZIGNCPNSA-N
SMILES_CANONICALCACTVS3.385CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
SMILESCACTVS3.385CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES_CANONICALOpenEye OEToolkits2.0.6CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)S(=O)(=O)O
SMILESOpenEye OEToolkits2.0.6CCC1(CCN(CC1)C(=O)OC(C)(C)C)OC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)C(O)S(=O)(=O)O
170172
PDB entries from 2020-10-21