PCY

Pactamycin

Created:	2000-12-15
Last modified:	2014-10-07

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5 entries where PCY is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	6
Bond Count	80
Aromatic Bond Count	12

2D diagram of PCY

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Chemical Component Summary
Name	Pactamycin
Systematic Name (OpenEye OEToolkits)	[(1S,2R,3R,4S,5S)-4-azanyl-3-(dimethylcarbamoylamino)-5-[(3-ethanoylphenyl)amino]-2-methyl-1,2-bis(oxidanyl)-3-[(1S)-1-oxidanylethyl]cyclopentyl]methyl 2-methyl-6-oxidanyl-benzoate
Formula	C₂₈ H₃₈ N₄ O₈
Molecular Weight	558.623
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cc(ccc1)NC2C(O)(C(O)(C(NC(=O)N(C)C)(C2N)C(O)C)C)COC(=O)c3c(cccc3O)C)C
SMILES	CACTVS	3.385	C[CH](O)[C]1(NC(=O)N(C)C)[CH](N)[CH](Nc2cccc(c2)C(C)=O)[C](O)(COC(=O)c3c(C)cccc3O)[C]1(C)O
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OCC2(C(C(C(C2(C)O)(C(C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O
Canonical SMILES	CACTVS	3.385	C[C@H](O)[C@]1(NC(=O)N(C)C)[C@@H](N)[C@H](Nc2cccc(c2)C(C)=O)[C@](O)(COC(=O)c3c(C)cccc3O)[C@]1(C)O
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1C(=O)OC[C@]2([C@H]([C@@H]([C@]([C@@]2(C)O)([C@H](C)O)NC(=O)N(C)C)N)Nc3cccc(c3)C(=O)C)O)O
InChI	InChI	1.03	InChI=1S/C28H38N4O8/c1-15-9-7-12-20(35)21(15)24(36)40-14-27(39)23(30-19-11-8-10-18(13-19)16(2)33)22(29)28(17(3)34,26(27,4)38)31-25(37)32(5)6/h7-13,17,22-23,30,34-35,38-39H,14,29H2,1-6H3,(H,31,37)/t17-,22-,23-,26-,27+,28-/m0/s1
InChIKey	InChI	1.03	WVIUOSJLUCTGFK-JUJPXXQGSA-N

Related Resource References

Resource Name	Reference
PubChem	5289124
ChEMBL	CHEMBL458512

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.