1ZK/PRD_000403

Noa-His-Cha.psi.[CHOHCHOH]Val-Ile-Amp, U75875

Created:	2008-08-26
Last modified:	2020-06-05

1ZK/PRD_000403 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1HIV.

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Chemical Details
Formal Charge	1
Atom Count	121
Chiral Atom Count	7
Bond Count	125
Aromatic Bond Count	22

2D diagram of 1ZK

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Chemical Component Summary
Name	Noa-His-Cha.psi.[CHOHCHOH]Val-Ile-Amp, U75875
Synonyms	U75875
Systematic Name (OpenEye OEToolkits)	(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-3-ium-4-yl)-2-(2-naphthalen-1-yloxyethanoylamino)propanoyl]amino]-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yl-hexanamide
Formula	C₄₅ H₆₂ N₇ O₇
Molecular Weight	813.016
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NCc1ncccc1)C(NC(=O)C(C(C)C)C(O)C(O)C(NC(=O)C(NC(=O)COc3c2ccccc2ccc3)Cc4cnc[nH+]4)CC5CCCCC5)C(C)CC
SMILES	CACTVS	3.341	CC[CH](C)[CH](NC(=O)[CH](C(C)C)[CH](O)[CH](O)[CH](CC1CCCCC1)NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5
SMILES	OpenEye OEToolkits	1.5.0	CCC(C)C(C(=O)NCc1ccccn1)NC(=O)C(C(C)C)C(C(C(CC2CCCCC2)NC(=O)C(Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O
Canonical SMILES	CACTVS	3.341	CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc2c[nH]c[nH+]2)NC(=O)COc3cccc4ccccc34)C(=O)NCc5ccccn5
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC[C@H](C)[C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)C)[C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)COc4cccc5c4cccc5)O)O
InChI	InChI	1.03	InChI=1S/C45H61N7O7/c1-5-29(4)40(45(58)48-25-32-18-11-12-21-47-32)52-44(57)39(28(2)3)42(55)41(54)35(22-30-14-7-6-8-15-30)51-43(56)36(23-33-24-46-27-49-33)50-38(53)26-59-37-20-13-17-31-16-9-10-19-34(31)37/h9-13,16-21,24,27-30,35-36,39-42,54-55H,5-8,14-15,22-23,25-26H2,1-4H3,(H,46,49)(H,48,58)(H,50,53)(H,51,56)(H,52,57)/p+1/t29-,35-,36-,39+,40-,41+,42+/m0/s1
InChIKey	InChI	1.03	ZTKCGLWIXHAITR-JIFWBGJESA-O

Related Resource References

Resource Name	Reference
PubChem	137348012

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