PRD_002398

macrocycle inhibitor NDM1i-1G

Created:2020-06-08
Last modified:  2025-02-04

PRD_002398 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6XBF.

Chemical Details

Formal Charge0
Atom Count141
Chiral Atom Count9
Bond Count143
Aromatic Bond Count0

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Chemical Component Summary

Namemacrocycle inhibitor NDM1i-1G
Systematic Name (OpenEye OEToolkits)[[3-[(3~{S},6~{S},12~{S},15~{S},18~{R},21~{R},24~{S},27~{S})-18-[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-3-[(2~{S})-butan-2-yl]-24-(3-hydroxy-3-oxopropyl)-15-(2-methylpropyl)-2,5,11,14,17,20,23,26-octakis(oxidanylidene)-12-(sulfanylmethyl)-1,4,10,13,16,19,22,25-octazatricyclo[25.3.0.0^{6,10}]triacontan-21-yl]propylamino]-azanyl-methylidene]azanium
FormulaC42 H74 N14 O10 S
Molecular Weight967.19
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC[CH](C)[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CS)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCC(O)=O)NC(=O)[CH]3CCCN3C1=O
SMILESOpenEye OEToolkits2.0.7CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)CS)CC(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]3CCCN3C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N1)CS)CC(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CCC(=O)O
InChIInChI1.06 InChI=1S/C42H72N14O10S/c1-5-23(4)32-40(66)56-19-9-12-29(56)37(63)51-26(14-15-31(57)58)35(61)50-24(10-6-16-47-41(43)44)33(59)49-25(11-7-17-48-42(45)46)34(60)52-27(20-22(2)3)36(62)53-28(21-67)39(65)55-18-8-13-30(55)38(64)54-32/h22-30,32,67H,5-21H2,1-4H3,(H,49,59)(H,50,61)(H,51,63)(H,52,60)(H,53,62)(H,54,64)(H,57,58)(H4,43,44,47)(H4,45,46,48)/p+2/t23-,24+,25+,26-,27-,28+,29-,30-,32-/m0/s1
InChIKeyInChI1.06 RZTWKGFMKRZKKP-FUESSEIASA-P