4I4/PRD_002042

(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID

Created:2012-10-01
Last modified:  2024-09-27

4I4/PRD_002042 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4BCB.

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Chemical Details

Formal Charge1
Atom Count56
Chiral Atom Count3
Bond Count58
Aromatic Bond Count6
2D diagram of 4I4
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Chemical Component Summary

Name(5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID
Systematic Name (OpenEye OEToolkits)azanylidene-[(3S,5S)-5-[(2S)-2-(C-oxidanylcarbonimidoyl)pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]imino-azanium
FormulaC20 H27 N6 O3
Molecular Weight399.467
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3
SMILESCACTVS3.385OC(=N)[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3ccccc3)N=[N+]=N
SMILESOpenEye OEToolkits1.9.2c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N
Canonical SMILESCACTVS3.385 OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(/[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N)\O
InChIInChI1.03 InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1
InChIKeyInChI1.03 MSQNNNMEZVPGEM-ULQDDVLXSA-O

Related Resource References

Resource NameReference
PubChem 137348244