K36/PRD_002495

GC376

Created:	2011-11-22
Last modified:	2024-09-27

K36/PRD_002495 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 7TGR.

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Chemical Details
Formal Charge	0
Atom Count	64
Chiral Atom Count	4
Bond Count	65
Aromatic Bond Count	6

2D diagram of K36

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Chemical Component Summary
Name	GC376
Synonyms	GC376
Systematic Name (OpenEye OEToolkits)	(1S,2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-1-oxidanyl-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid
Formula	C₂₁ H₃₁ N₃ O₈ S
Molecular Weight	485.551
Type	PEPTIDE-LIKE

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OCc1ccccc1)NC(C(=O)NC(CC2C(=O)NCC2)C(O)S(=O)(=O)O)CC(C)C
SMILES	CACTVS	3.370	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2
Canonical SMILES	CACTVS	3.370	CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2
InChI	InChI	1.03	InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/t15-,16-,17-,20?/m0/s1
InChIKey	InChI	1.03	BSPZFJDYQHDZNR-HTCLRFROSA-N

Related Resource References

Resource Name	Reference
PubChem	137349627

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