A1CDW

pentostatin 5'-phosphate

Created:	2025-05-21
Last modified:	2025-06-18

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2 entries where A1CDW is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	4
Bond Count	42
Aromatic Bond Count	5

2D diagram of A1CDW

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Chemical Component Summary
Name	pentostatin 5'-phosphate
Synonyms	(8S)-3-(2-deoxy-5-O-phosphono-beta-D-threo-pentofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol; 2'-deoxycoformycin 5'-phosphate
Systematic Name (OpenEye OEToolkits)	[(2~{R},3~{S},5~{R})-3-oxidanyl-5-[(8~{R})-8-oxidanyl-7,8-dihydro-6~{H}-imidazo[4,5-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate
Formula	C₁₁ H₁₇ N₄ O₇ P
Molecular Weight	348.249
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=P(O)(O)OCC1OC(CC1O)n1cnc2c1N=CNCC2O
SMILES	CACTVS	3.385	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc3[CH](O)CNC=Nc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1nc2c(n1C3CC(C(O3)COP(=O)(O)O)O)N=CNCC2O
Canonical SMILES	CACTVS	3.385	O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3[C@H](O)CNC=Nc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N=CNC[C@H]2O
InChI	InChI	1.06	InChI=1S/C11H17N4O7P/c16-6-1-9(22-8(6)3-21-23(18,19)20)15-5-14-10-7(17)2-12-4-13-11(10)15/h4-9,16-17H,1-3H2,(H,12,13)(H2,18,19,20)/t6-,7+,8+,9+/m0/s1
InChIKey	InChI	1.06	NZYBWACXTRESTQ-JQCXWYLXSA-N

Related Resource References

Resource Name	Reference
PubChem	188258

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.